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PUBCHEM-ZINC03126112

 MMsINC code: MMs02997759
Type: Neutral
Formula: C13H18Cl2NO3P
SMILES:   Clc1ccc(cc1)/C(/Cl)=C/C(P(OC)(OC)=O)N(C)C
InChI:   InChI=1/C13H18Cl2NO3P/c1-16(2)13(20(17,18-3)19-4)9-12(15)10-5-7-11(14)8-6-10/h5-9,13H,1-4H3/b12-9-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=105.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.171 g/mol  logS: -3.22884  SlogP: 3.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13167  Sterimol/B1: 2.51343  Sterimol/B2: 3.8092  Sterimol/B3: 4.82387
  Sterimol/B4: 7.91254  Sterimol/L: 16.1277 
 
 Surface and Volume Properties
  Accessible surface: 548.757  Positive charged surface: 337.723  Negative charged surface: 211.034  Volume: 294.875
  Hydrophobic surface: 519.594  Hydrophilic surface: 29.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.