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PUBCHEM-ZINC05861480

 MMsINC code: MMs03422092
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0647 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: 0.048932  Sterimol/B1: 2.6014  Sterimol/B2: 3.21758  Sterimol/B3: 3.79714
  Sterimol/B4: 5.09378  Sterimol/L: 14.551 
 
 Surface and Volume Properties
  Accessible surface: 448.35  Positive charged surface: 236.332  Negative charged surface: 212.018  Volume: 207
  Hydrophobic surface: 284.871  Hydrophilic surface: 163.479
 
 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.