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PUBCHEM-ZINC03636458

 MMsINC code: MMs03030011
Type: Neutral
Formula: C12H18NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(CCC)CCC
InChI:   InChI=1/C12H18NO4P/c1-3-9-18(16,10-4-2)17-12-7-5-11(6-8-12)13(14)15/h5-8H,3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.253 g/mol  logS: -2.90709  SlogP: 3.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116708  Sterimol/B1: 2.34281  Sterimol/B2: 3.62903  Sterimol/B3: 3.91917
  Sterimol/B4: 8.26129  Sterimol/L: 12.6573 
 
 Surface and Volume Properties
  Accessible surface: 481.356  Positive charged surface: 256.365  Negative charged surface: 224.991  Volume: 251.625
  Hydrophobic surface: 317.323  Hydrophilic surface: 164.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.