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PUBCHEM-ZINC04773245

 MMsINC code: MMs03168936
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC1CCCN(C1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O3/c14-11-2-1-7-12(8-11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=108.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.45236  SlogP: 1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470832  Sterimol/B1: 2.5281  Sterimol/B2: 2.56489  Sterimol/B3: 3.4557
  Sterimol/B4: 5.12312  Sterimol/L: 13.4266 
 
 Surface and Volume Properties
  Accessible surface: 417.97  Positive charged surface: 244.857  Negative charged surface: 173.113  Volume: 205.375
  Hydrophobic surface: 275.034  Hydrophilic surface: 142.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.