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PUBCHEM-ZINC05861822

 MMsINC code: MMs03422209
Type: Neutral
Formula: C10H13ClNO6P
SMILES:   ClCCOP(Oc1ccc([N+](=O)[O-])cc1)(OCC)=O
InChI:   InChI=1/C10H13ClNO6P/c1-2-16-19(15,17-8-7-11)18-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.642 g/mol  logS: -3.45074  SlogP: 2.3034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049483  Sterimol/B1: 2.31597  Sterimol/B2: 2.63356  Sterimol/B3: 3.39998
  Sterimol/B4: 8.35158  Sterimol/L: 15.1057 
 
 Surface and Volume Properties
  Accessible surface: 513.503  Positive charged surface: 240.254  Negative charged surface: 273.25  Volume: 249.625
  Hydrophobic surface: 289.216  Hydrophilic surface: 224.287
 
 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.