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PHARMEK-ZINC00365957

 MMsINC code: MMs02617750
Type: Neutral
Formula: C13H13ClNO2P
SMILES:   Clc1ccc(NP(Oc2ccccc2)(=O)C)cc1
InChI:   InChI=1/C13H13ClNO2P/c1-18(16,17-13-5-3-2-4-6-13)15-12-9-7-11(14)8-10-12/h2-10H,1H3,(H,15,16)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.679 g/mol  logS: -3.31434  SlogP: 3.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857103  Sterimol/B1: 2.18156  Sterimol/B2: 2.79482  Sterimol/B3: 4.32381
  Sterimol/B4: 4.83341  Sterimol/L: 16.0036 
 
 Surface and Volume Properties
  Accessible surface: 481.118  Positive charged surface: 227.312  Negative charged surface: 253.806  Volume: 250.875
  Hydrophobic surface: 409.109  Hydrophilic surface: 72.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.