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AURORAFEINCHEMIE-ZINC04083870

 MMsINC code: MMs00467588
Type: Neutral
Formula: C20H27N3O6
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)CCC(O)=O
InChI:   InChI=1/C20H27N3O6/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -1.73465  SlogP: 0.22917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464721  Sterimol/B1: 2.86394  Sterimol/B2: 3.85505  Sterimol/B3: 4.22006
  Sterimol/B4: 8.58839  Sterimol/L: 18.4658 
 
 Surface and Volume Properties
  Accessible surface: 681.857  Positive charged surface: 425.169  Negative charged surface: 256.688  Volume: 376.25
  Hydrophobic surface: 391.23  Hydrophilic surface: 290.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00467589
AURORAFEINCHEMIE-ZINC04083870