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ENAMINE-ZINC03210573

 MMsINC code: MMs01307437
Type: Neutral
Formula: C12H11NO3
SMILES:   O=C/1CCC\C\1=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H11NO3/c14-12-6-2-4-10(12)7-9-3-1-5-11(8-9)13(15)16/h1,3,5,7-8H,2,4,6H2/b10-7-

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Potential Energy
Epot(MMFF94)=68.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.10988  SlogP: 2.7312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627704  Sterimol/B1: 2.26865  Sterimol/B2: 2.53803  Sterimol/B3: 4.01863
  Sterimol/B4: 5.66343  Sterimol/L: 13.6026 
 
 Surface and Volume Properties
  Accessible surface: 415.015  Positive charged surface: 221.618  Negative charged surface: 193.397  Volume: 199.75
  Hydrophobic surface: 308.358  Hydrophilic surface: 106.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.