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PUBCHEM-ZINC02003022

 MMsINC code: MMs02844696
Type: Neutral
Formula: C9H10NO8P
SMILES:   P(Oc1cc(C(O)=O)c([N+](=O)[O-])cc1)(OC)(OC)=O
InChI:   InChI=1/C9H10NO8P/c1-16-19(15,17-2)18-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=49.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.152 g/mol  logS: -2.32765  SlogP: 1.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445154  Sterimol/B1: 2.43693  Sterimol/B2: 2.70187  Sterimol/B3: 3.24267
  Sterimol/B4: 6.64224  Sterimol/L: 13.9353 
 
 Surface and Volume Properties
  Accessible surface: 462.068  Positive charged surface: 257.137  Negative charged surface: 204.931  Volume: 222.5
  Hydrophobic surface: 248.458  Hydrophilic surface: 213.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02844697
PUBCHEM-ZINC02003022