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ASINEX-ZINC00334870

 MMsINC code: MMs00120141
Type: Neutral
Formula: C9H9ClO2
SMILES:   Clc1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2988 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: 0.0754383  Sterimol/B1: 2.42874  Sterimol/B2: 2.66306  Sterimol/B3: 3.03377
  Sterimol/B4: 5.92621  Sterimol/L: 12.1505 
 
 Surface and Volume Properties
  Accessible surface: 374.074  Positive charged surface: 180.513  Negative charged surface: 193.561  Volume: 168.875
  Hydrophobic surface: 274.234  Hydrophilic surface: 99.84
 
 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


MMs00120142
ASINEX-ZINC00334870