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PUBCHEM-ZINC05862554

 MMsINC code: MMs03422514
Type: Neutral
Formula: C9H12NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OC)=O
InChI:   InChI=1/C9H12NO6P/c1-3-15-17(13,14-2)16-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.17 g/mol  logS: -2.68546  SlogP: 1.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364681  Sterimol/B1: 2.53601  Sterimol/B2: 3.20254  Sterimol/B3: 3.26847
  Sterimol/B4: 5.43406  Sterimol/L: 15.0903 
 
 Surface and Volume Properties
  Accessible surface: 453.754  Positive charged surface: 242.781  Negative charged surface: 210.973  Volume: 215.25
  Hydrophobic surface: 291.877  Hydrophilic surface: 161.877
 
 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.