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ANALYTICONDISCOVERY-ZINC03838766

 MMsINC code: MMs00026165
Type: Neutral
Formula: C18H23N3O6
SMILES:   O(C)c1ccc(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C18H23N3O6/c1-9(16(19)24)20-18(26)11-7-13(15(23)14(22)8-11)21-17(25)10-3-5-12(27-2)6-4-10/h3-7,9,13-15,22-23H,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25)/t9-,13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -2.50082  SlogP: -1.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102593  Sterimol/B1: 2.24509  Sterimol/B2: 3.80321  Sterimol/B3: 4.87304
  Sterimol/B4: 8.56536  Sterimol/L: 18.9335 
 
 Surface and Volume Properties
  Accessible surface: 649.005  Positive charged surface: 429.25  Negative charged surface: 219.754  Volume: 343.25
  Hydrophobic surface: 357.972  Hydrophilic surface: 291.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.