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PUBCHEM-ZINC05955523

 MMsINC code: MMs03459149
Type: Neutral
Formula: C9H12ClO3P
SMILES:   Clc1ccc(OP(OC)(=O)CC)cc1
InChI:   InChI=1/C9H12ClO3P/c1-3-14(11,12-2)13-9-6-4-8(10)5-7-9/h4-7H,3H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=26.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.619 g/mol  logS: -2.37496  SlogP: 2.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114616  Sterimol/B1: 2.49387  Sterimol/B2: 2.56904  Sterimol/B3: 3.99062
  Sterimol/B4: 6.47017  Sterimol/L: 12.8858 
 
 Surface and Volume Properties
  Accessible surface: 427.615  Positive charged surface: 247.944  Negative charged surface: 179.671  Volume: 205.375
  Hydrophobic surface: 374.773  Hydrophilic surface: 52.842
 
 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.