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PUBCHEM-ZINC05862243

 MMsINC code: MMs03422368
Type: Neutral
Formula: C9H12NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)C
InChI:   InChI=1/C9H12NO5P/c1-3-14-16(2,13)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=46.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.171 g/mol  logS: -2.4309  SlogP: 1.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482627  Sterimol/B1: 2.7121  Sterimol/B2: 3.24866  Sterimol/B3: 3.66873
  Sterimol/B4: 5.03505  Sterimol/L: 14.5843 
 
 Surface and Volume Properties
  Accessible surface: 446.538  Positive charged surface: 236.261  Negative charged surface: 210.277  Volume: 207.25
  Hydrophobic surface: 282.986  Hydrophilic surface: 163.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.