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PUBCHEM-ZINC05381393

 MMsINC code: MMs03252863
Type: Neutral
Formula: C10H14NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)(=O)C
InChI:   InChI=1/C10H14NO5P/c1-8(2)15-17(3,14)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.198 g/mol  logS: -2.75811  SlogP: 2.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117406  Sterimol/B1: 2.80533  Sterimol/B2: 3.16125  Sterimol/B3: 3.77908
  Sterimol/B4: 6.43188  Sterimol/L: 13.0817 
 
 Surface and Volume Properties
  Accessible surface: 462.33  Positive charged surface: 244.839  Negative charged surface: 217.491  Volume: 226.75
  Hydrophobic surface: 290.083  Hydrophilic surface: 172.247
 
 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.