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ACROSORGANICS-ZINC00005072

 MMsINC code: MMs00002732
Type: Neutral
Formula: C11H15NO
SMILES:   [O-]\[N+](=C\c1ccccc1)\C(C)(C)C
InChI:   InChI=1/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.80068  SlogP: 2.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889902  Sterimol/B1: 2.50189  Sterimol/B2: 2.78555  Sterimol/B3: 4.6153
  Sterimol/B4: 4.90012  Sterimol/L: 12.3341 
 
 Surface and Volume Properties
  Accessible surface: 393.448  Positive charged surface: 234.218  Negative charged surface: 159.231  Volume: 192.75
  Hydrophobic surface: 327.51  Hydrophilic surface: 65.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.