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PUBCHEM-ZINC05821559

 MMsINC code: MMs03400588
Type: Neutral
Formula: C12H17ClNO6P
SMILES:   ClCCOP(Oc1ccc([N+](=O)[O-])cc1)(OCCCC)=O
InChI:   InChI=1/C12H17ClNO6P/c1-2-3-9-18-21(17,19-10-8-13)20-12-6-4-11(5-7-12)14(15)16/h4-7H,2-3,8-10H2,1H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.696 g/mol  logS: -4.16773  SlogP: 3.0836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357465  Sterimol/B1: 2.66751  Sterimol/B2: 3.30909  Sterimol/B3: 3.70286
  Sterimol/B4: 6.51069  Sterimol/L: 17.6616 
 
 Surface and Volume Properties
  Accessible surface: 557.547  Positive charged surface: 295.97  Negative charged surface: 261.577  Volume: 284.625
  Hydrophobic surface: 347.991  Hydrophilic surface: 209.556
 
 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.