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ASINEX-ZINC00316452

 MMsINC code: MMs00117188
Type: Neutral
Formula: C20H17NO4
SMILES:   o1c2cc(NC(=O)C3CC=CCC3C(O)=O)ccc2c2c1cccc2
InChI:   InChI=1/C20H17NO4/c22-19(15-6-1-2-7-16(15)20(23)24)21-12-9-10-14-13-5-3-4-8-17(13)25-18(14)11-12/h1-5,8-11,15-16H,6-7H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.359 g/mol  logS: -4.80628  SlogP: 4.1915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510011  Sterimol/B1: 3.37111  Sterimol/B2: 3.68171  Sterimol/B3: 4.2684
  Sterimol/B4: 4.97722  Sterimol/L: 17.9136 
 
 Surface and Volume Properties
  Accessible surface: 573.523  Positive charged surface: 338.592  Negative charged surface: 223.282  Volume: 307.75
  Hydrophobic surface: 430.337  Hydrophilic surface: 143.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00117189
ASINEX-ZINC00316452