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ANALYTICONDISCOVERY-ZINC04221806

MMsINC code: MMs00030183

Type: Neutral
Formula: C21H27N3O9
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)COCC(O)=O)C=1)C(=
O)N
InChI:   InChI=1/C21H27N3O9/c1-32-13-4-2-11(3-5-13)6-15(20(22)30)24-21(31)12-7-14(19(29)16(25)8-12)23-17(26)9-33-10-18(27)28/h2-5,7,14-16,19,25,29H,6,8-10H2,1H3,(H2,22,30)(H,23,26)(H,24,31)(H,27,28)/t14-,15+,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.459 g/mol  logS: -2.37356  SlogP: -2.15433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101944  Sterimol/B1: 2.24015  Sterimol/B2: 3.7461  Sterimol/B3: 7.61163
  Sterimol/B4: 8.79119  Sterimol/L: 21.0759 
 
 Surface and Volume Properties
  Accessible surface: 768.054  Positive charged surface: 515.031  Negative charged surface: 253.023  Volume: 413.375
  Hydrophobic surface: 388.96  Hydrophilic surface: 379.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00030184
ANALYTICONDISCOVERY-ZINC04221806