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PUBCHEM-ZINC05836213

 MMsINC code: MMs03408132
Type: Neutral
Formula: C11H15ClNO6P
SMILES:   ClCCOP(Oc1ccc([N+](=O)[O-])cc1)(OCCC)=O
InChI:   InChI=1/C11H15ClNO6P/c1-2-8-17-20(16,18-9-7-12)19-11-5-3-10(4-6-11)13(14)15/h3-6H,2,7-9H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=40.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.669 g/mol  logS: -3.65251  SlogP: 2.6935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044658  Sterimol/B1: 3.24154  Sterimol/B2: 3.40612  Sterimol/B3: 3.44517
  Sterimol/B4: 6.61876  Sterimol/L: 16.3396 
 
 Surface and Volume Properties
  Accessible surface: 532.922  Positive charged surface: 262.306  Negative charged surface: 270.616  Volume: 269.625
  Hydrophobic surface: 317.315  Hydrophilic surface: 215.607
 
 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.