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MAYBRIDGE-ZINC00036425

 MMsINC code: MMs02126554
Type: Neutral
Formula: C9H9NO2
SMILES:   O=[N+]([O-])\C=C\c1ccc(cc1)C
InChI:   InChI=1/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -2.86564  SlogP: 2.24242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0092203  Sterimol/B1: 2.10264  Sterimol/B2: 2.51219  Sterimol/B3: 3.33517
  Sterimol/B4: 4.24319  Sterimol/L: 12.5377 
 
 Surface and Volume Properties
  Accessible surface: 363.373  Positive charged surface: 167.706  Negative charged surface: 195.668  Volume: 157
  Hydrophobic surface: 274.034  Hydrophilic surface: 89.339
 
 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.