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NCID-ZINC00896311

 MMsINC code: MMs02217956
Type: Neutral
Formula: C10H14NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)OCC
InChI:   InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.264 g/mol  logS: -4.26595  SlogP: 3.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622727  Sterimol/B1: 2.93844  Sterimol/B2: 3.15582  Sterimol/B3: 4.18671
  Sterimol/B4: 6.68394  Sterimol/L: 15.0849 
 
 Surface and Volume Properties
  Accessible surface: 489.576  Positive charged surface: 255.403  Negative charged surface: 234.174  Volume: 244.375
  Hydrophobic surface: 292.77  Hydrophilic surface: 196.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.