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OAKWOOD-ZINC02160273

 MMsINC code: MMs02543329
Type: Neutral
Formula: C10H13NO2
SMILES:   O=[N+]([O-])c1cc(ccc1)C(C)(C)C
InChI:   InChI=1/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -4.19469  SlogP: 2.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15108  Sterimol/B1: 3.40631  Sterimol/B2: 3.62351  Sterimol/B3: 3.6248
  Sterimol/B4: 5.45355  Sterimol/L: 11.2301 
 
 Surface and Volume Properties
  Accessible surface: 377.118  Positive charged surface: 191.617  Negative charged surface: 185.502  Volume: 180.375
  Hydrophobic surface: 241.346  Hydrophilic surface: 135.772
 
 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.