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PUBCHEM-ZINC05701254

 MMsINC code: MMs03353397
Type: Neutral
Formula: C8H9ClNO6P
SMILES:   Clc1cc([N+](=O)[O-])ccc1OP(OC)(OC)=O
InChI:   InChI=1/C8H9ClNO6P/c1-14-17(13,15-2)16-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.588 g/mol  logS: -3.09254  SlogP: 1.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920112  Sterimol/B1: 2.26013  Sterimol/B2: 3.99977  Sterimol/B3: 4.50373
  Sterimol/B4: 5.64172  Sterimol/L: 13.6638 
 
 Surface and Volume Properties
  Accessible surface: 452.087  Positive charged surface: 230.164  Negative charged surface: 221.923  Volume: 211.625
  Hydrophobic surface: 328.161  Hydrophilic surface: 123.926
 
 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.