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NCID-ZINC01644940

 MMsINC code: MMs02285938
Type: Neutral
Formula: C8H9NO2
SMILES:   O(CC=C)c1cc[n+]([O-])cc1
InChI:   InChI=1/C8H9NO2/c1-2-7-11-8-3-5-9(10)6-4-8/h2-6H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.00664  SlogP: 0.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027596  Sterimol/B1: 2.097  Sterimol/B2: 3.0597  Sterimol/B3: 3.668
  Sterimol/B4: 4.03279  Sterimol/L: 12.8862 
 
 Surface and Volume Properties
  Accessible surface: 354.042  Positive charged surface: 173.55  Negative charged surface: 180.493  Volume: 148.875
  Hydrophobic surface: 242.364  Hydrophilic surface: 111.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.