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PUBCHEM-ZINC05925506

 MMsINC code: MMs03446226
Type: Neutral
Formula: C10H13NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)C(CC)C
InChI:   InChI=1/C10H13NO2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -4.19469  SlogP: 3.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121961  Sterimol/B1: 2.47976  Sterimol/B2: 3.73572  Sterimol/B3: 3.73591
  Sterimol/B4: 4.75133  Sterimol/L: 12.4114 
 
 Surface and Volume Properties
  Accessible surface: 380.495  Positive charged surface: 202.442  Negative charged surface: 178.053  Volume: 179.875
  Hydrophobic surface: 257.428  Hydrophilic surface: 123.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.