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APOLLO-ZINC00129056

 MMsINC code: MMs00043297
Type: Neutral
Formula: C9H9ClO2
SMILES:   Clc1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.622 g/mol  logS: -2.03196  SlogP: 2.35717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747312  Sterimol/B1: 2.42091  Sterimol/B2: 2.626  Sterimol/B3: 3.0731
  Sterimol/B4: 4.8167  Sterimol/L: 13.345 
 
 Surface and Volume Properties
  Accessible surface: 373.471  Positive charged surface: 181.774  Negative charged surface: 191.697  Volume: 168.125
  Hydrophobic surface: 273.418  Hydrophilic surface: 100.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00043298
APOLLO-ZINC00129056