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ASINEX-ZINC02058469

 MMsINC code: MMs00261731
Type: Neutral
Formula: C13H16ClNO3
SMILES:   Clc1ccccc1C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C13H16ClNO3/c1-2-3-8-11(13(17)18)15-12(16)9-6-4-5-7-10(9)14/h4-7,11H,2-3,8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.728 g/mol  logS: -3.82056  SlogP: 2.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10198  Sterimol/B1: 2.10897  Sterimol/B2: 3.84042  Sterimol/B3: 4.04544
  Sterimol/B4: 8.52104  Sterimol/L: 13.3727 
 
 Surface and Volume Properties
  Accessible surface: 502.816  Positive charged surface: 284.025  Negative charged surface: 218.792  Volume: 250.875
  Hydrophobic surface: 370.706  Hydrophilic surface: 132.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00261732
ASINEX-ZINC02058469