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ASINEX-ZINC04436895

 MMsINC code: MMs00336120
Type: Ionized
Formula: C13H11ClNO2-
SMILES:   Clc1ccc2[nH]c3CCCCc3c2c1C(=O)[O-]
InChI:   InChI=1/C13H12ClNO2/c14-8-5-6-10-11(12(8)13(16)17)7-3-1-2-4-9(7)15-10/h5-6,15H,1-4H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.689 g/mol  logS: -3.72773  SlogP: 2.06354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520216  Sterimol/B1: 2.55568  Sterimol/B2: 2.88793  Sterimol/B3: 3.02575
  Sterimol/B4: 6.6988  Sterimol/L: 12.6227 
 
 Surface and Volume Properties
  Accessible surface: 427.016  Positive charged surface: 223.289  Negative charged surface: 198.191  Volume: 221
  Hydrophobic surface: 330.738  Hydrophilic surface: 96.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00336119
ASINEX-ZINC04436895