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PUBCHEM-ZINC05998487

 MMsINC code: MMs03482512
Type: Neutral
Formula: C9H11ClNO6P
SMILES:   ClCCOP(Oc1ccc([N+](=O)[O-])cc1)(OC)=O
InChI:   InChI=1/C9H11ClNO6P/c1-15-18(14,16-7-6-10)17-9-4-2-8(3-5-9)11(12)13/h2-5H,6-7H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.615 g/mol  logS: -3.12353  SlogP: 1.9133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388001  Sterimol/B1: 2.30638  Sterimol/B2: 2.68949  Sterimol/B3: 3.56631
  Sterimol/B4: 6.28173  Sterimol/L: 15.1004 
 
 Surface and Volume Properties
  Accessible surface: 472.84  Positive charged surface: 227.409  Negative charged surface: 245.431  Volume: 230.125
  Hydrophobic surface: 275.263  Hydrophilic surface: 197.577
 
 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.