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NCID-ZINC02022307

 MMsINC code: MMs02377700
Type: Neutral
Formula: C12H19N2O5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCCN
InChI:   InChI=1/C12H19N2O5P/c1-2-18-20(17,10-4-3-9-13)19-12-7-5-11(6-8-12)14(15)16/h5-8H,2-4,9-10,13H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.267 g/mol  logS: -2.5258  SlogP: 1.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819018  Sterimol/B1: 2.50657  Sterimol/B2: 3.35468  Sterimol/B3: 3.39147
  Sterimol/B4: 10.1568  Sterimol/L: 14.7574 
 
 Surface and Volume Properties
  Accessible surface: 558.531  Positive charged surface: 350.543  Negative charged surface: 207.988  Volume: 272.25
  Hydrophobic surface: 355.255  Hydrophilic surface: 203.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02377701
NCID-ZINC02022307