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CHEMBRIDGE-ZINC02873375

 MMsINC code: MMs00730927
Type: Neutral
Formula: C17H19Cl2N2O5P
SMILES:   Clc1cc(NC(P(OCC)(OCC)=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1
InChI:   InChI=1/C17H19Cl2N2O5P/c1-3-25-27(24,26-4-2)17(12-5-7-16(8-6-12)21(22)23)20-15-10-13(18)9-14(19)11-15/h5-11,17,20H,3-4H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=110.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.228 g/mol  logS: -5.76404  SlogP: 5.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186309  Sterimol/B1: 2.63174  Sterimol/B2: 4.20688  Sterimol/B3: 6.59825
  Sterimol/B4: 8.98152  Sterimol/L: 15.2399 
 
 Surface and Volume Properties
  Accessible surface: 667.321  Positive charged surface: 298.943  Negative charged surface: 368.379  Volume: 365.875
  Hydrophobic surface: 512.701  Hydrophilic surface: 154.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.