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NCID-ZINC01668502

 MMsINC code: MMs02304582
Type: Neutral
Formula: C9H10Cl2O2
SMILES:   Clc1cc(Cl)ccc1OCCCO
InChI:   InChI=1/C9H10Cl2O2/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6,12H,1,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.083 g/mol  logS: -2.90307  SlogP: 2.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215631  Sterimol/B1: 2.37448  Sterimol/B2: 2.37691  Sterimol/B3: 2.54922
  Sterimol/B4: 6.4859  Sterimol/L: 14.4015 
 
 Surface and Volume Properties
  Accessible surface: 418.094  Positive charged surface: 208.416  Negative charged surface: 209.678  Volume: 190.875
  Hydrophobic surface: 362.412  Hydrophilic surface: 55.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.