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NCID-ZINC01677449

MMsINC code: MMs02312439

Type: Neutral
Formula: C9H9ClO2
SMILES:   Clc1ccc(OCC(=O)C)cc1
InChI:   InChI=1/C9H9ClO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.622 g/mol  logS: -2.50826  SlogP: 2.3078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173692  Sterimol/B1: 2.37456  Sterimol/B2: 2.37566  Sterimol/B3: 3.63937
  Sterimol/B4: 4.16845  Sterimol/L: 13.5758 
 
 Surface and Volume Properties
  Accessible surface: 376.943  Positive charged surface: 181.393  Negative charged surface: 195.55  Volume: 169.375
  Hydrophobic surface: 328.884  Hydrophilic surface: 48.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.