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NCID-ZINC01624761

 MMsINC code: MMs02271736
Type: Neutral
Formula: C13H15ClNO3P
SMILES:   Clc1ccc(cc1)\C=C(/P(OCC)(OCC)=O)\C#N
InChI:   InChI=1/C13H15ClNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-5-7-12(14)8-6-11/h5-9H,3-4H2,1-2H3/b13-9+

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Potential Energy
Epot(MMFF94)=32.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.694 g/mol  logS: -3.71673  SlogP: 3.40038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879744  Sterimol/B1: 2.0597  Sterimol/B2: 3.70105  Sterimol/B3: 3.87551
  Sterimol/B4: 8.14774  Sterimol/L: 15.8372 
 
 Surface and Volume Properties
  Accessible surface: 544.873  Positive charged surface: 282.29  Negative charged surface: 262.583  Volume: 269.875
  Hydrophobic surface: 408.223  Hydrophilic surface: 136.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.