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PUBCHEM-ZINC02023286

 MMsINC code: MMs02857225
Type: Neutral
Formula: C8H9NO2
SMILES:   O=C(C)c1ccc(NO)cc1
InChI:   InChI=1/C8H9NO2/c1-6(10)7-2-4-8(9-11)5-3-7/h2-5,9,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.22142  SlogP: 1.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115473  Sterimol/B1: 2.10409  Sterimol/B2: 2.51229  Sterimol/B3: 2.787
  Sterimol/B4: 4.69059  Sterimol/L: 11.7488 
 
 Surface and Volume Properties
  Accessible surface: 338.286  Positive charged surface: 194.296  Negative charged surface: 143.99  Volume: 145.375
  Hydrophobic surface: 215.162  Hydrophilic surface: 123.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.