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PUBCHEM-ZINC05647482

 MMsINC code: MMs03334310
Type: Neutral
Formula: C12H18NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCC
InChI:   InChI=1/C12H18NO5P/c1-3-5-10-19(16,17-4-2)18-12-8-6-11(7-9-12)13(14)15/h6-9H,3-5,10H2,1-2H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -3.4751  SlogP: 2.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890885  Sterimol/B1: 2.50291  Sterimol/B2: 2.5202  Sterimol/B3: 4.24339
  Sterimol/B4: 9.70376  Sterimol/L: 13.9008 
 
 Surface and Volume Properties
  Accessible surface: 530.992  Positive charged surface: 315.806  Negative charged surface: 215.186  Volume: 263.375
  Hydrophobic surface: 373.08  Hydrophilic surface: 157.912
 
 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.