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PUBCHEM-ZINC05820726

 MMsINC code: MMs03399702
Type: Neutral
Formula: C12H18NO5P
SMILES:   P(Oc1ccccc1[N+](=O)[O-])(OCCCCC)(=O)C
InChI:   InChI=1/C12H18NO5P/c1-3-4-7-10-17-19(2,16)18-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,3-4,7,10H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -3.66311  SlogP: 2.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578831  Sterimol/B1: 3.23577  Sterimol/B2: 3.88938  Sterimol/B3: 4.24421
  Sterimol/B4: 5.13658  Sterimol/L: 16.7888 
 
 Surface and Volume Properties
  Accessible surface: 524.687  Positive charged surface: 315.561  Negative charged surface: 209.125  Volume: 262.125
  Hydrophobic surface: 387.901  Hydrophilic surface: 136.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.