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ASINEX-ZINC00050751

 MMsINC code: MMs00065010
Type: Neutral
Formula: C10H11NO2
SMILES:   O=[N+]([O-])\C(=C\c1ccc(cc1)C)\C
InChI:   InChI=1/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -3.1718  SlogP: 2.63252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474881  Sterimol/B1: 2.68539  Sterimol/B2: 2.71374  Sterimol/B3: 3.07477
  Sterimol/B4: 4.42833  Sterimol/L: 12.5606 
 
 Surface and Volume Properties
  Accessible surface: 376.724  Positive charged surface: 183.815  Negative charged surface: 192.909  Volume: 174
  Hydrophobic surface: 294.437  Hydrophilic surface: 82.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.