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NCID-ZINC01597175

 MMsINC code: MMs02251087
Type: Neutral
Formula: C9H9ClO2
SMILES:   Clc1ccccc1OC(=O)CC
InChI:   InChI=1/C9H9ClO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.622 g/mol  logS: -2.67446  SlogP: 2.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655743  Sterimol/B1: 2.19581  Sterimol/B2: 3.48425  Sterimol/B3: 3.66886
  Sterimol/B4: 4.69844  Sterimol/L: 12.2335 
 
 Surface and Volume Properties
  Accessible surface: 376.749  Positive charged surface: 193.342  Negative charged surface: 183.407  Volume: 167.625
  Hydrophobic surface: 326.532  Hydrophilic surface: 50.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.