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PUBCHEM-ZINC06093326

 MMsINC code: MMs03539566
Type: Neutral
Formula: C13H9Cl2N2O7P
SMILES:   ClC(Cl)P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C13H9Cl2N2O7P/c14-13(15)25(22,23-11-5-1-9(2-6-11)16(18)19)24-12-7-3-10(4-8-12)17(20)21/h1-8,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.102 g/mol  logS: -5.56305  SlogP: 4.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955262  Sterimol/B1: 2.38544  Sterimol/B2: 4.45555  Sterimol/B3: 4.94258
  Sterimol/B4: 6.92651  Sterimol/L: 15.6941 
 
 Surface and Volume Properties
  Accessible surface: 559.663  Positive charged surface: 164.242  Negative charged surface: 395.421  Volume: 298.375
  Hydrophobic surface: 257.613  Hydrophilic surface: 302.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.