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PUBCHEM-ZINC05957461

 MMsINC code: MMs03460292
Type: Neutral
Formula: C13H18N2O4
SMILES:   O1CC(C1)(CN(C)C)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O4/c1-14(2)7-13(8-18-9-13)10-19-12-5-3-11(4-6-12)15(16)17/h3-6H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.36575  SlogP: 1.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841404  Sterimol/B1: 1.969  Sterimol/B2: 3.57534  Sterimol/B3: 4.72483
  Sterimol/B4: 5.72051  Sterimol/L: 14.8265 
 
 Surface and Volume Properties
  Accessible surface: 494.192  Positive charged surface: 277.935  Negative charged surface: 157.953  Volume: 251.75
  Hydrophobic surface: 365.591  Hydrophilic surface: 128.601
 
 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


MMs03460293
PUBCHEM-ZINC05957461