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NCID-ZINC01603464

 MMsINC code: MMs02256129
Type: Neutral
Formula: C14H13Cl2O3P
SMILES:   Clc1cc(Cl)ccc1OP(OCC)(=O)c1ccccc1
InChI:   InChI=1/C14H13Cl2O3P/c1-2-18-20(17,12-6-4-3-5-7-12)19-14-9-8-11(15)10-13(14)16/h3-10H,2H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.135 g/mol  logS: -4.93311  SlogP: 3.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787121  Sterimol/B1: 1.98271  Sterimol/B2: 3.14913  Sterimol/B3: 5.04096
  Sterimol/B4: 7.44639  Sterimol/L: 15.6761 
 
 Surface and Volume Properties
  Accessible surface: 526.57  Positive charged surface: 227.739  Negative charged surface: 298.832  Volume: 281.5
  Hydrophobic surface: 478.45  Hydrophilic surface: 48.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.