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FDA-ZINC00057537

 MMsINC code: MMs01725096
Type: Neutral
Formula: C15H14ClNO3
SMILES:   Clc1ccc(cc1)C(=O)c1n(C)c(cc1C)CC(O)=O
InChI:   InChI=1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.734 g/mol  logS: -3.02639  SlogP: 3.20419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200862  Sterimol/B1: 2.38355  Sterimol/B2: 2.94954  Sterimol/B3: 5.01322
  Sterimol/B4: 7.3817  Sterimol/L: 14.0016 
 
 Surface and Volume Properties
  Accessible surface: 507.308  Positive charged surface: 272.495  Negative charged surface: 234.813  Volume: 267
  Hydrophobic surface: 384.091  Hydrophilic surface: 123.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725097
FDA-ZINC00057537