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ACROSORGANICS-ZINC02031394

 MMsINC code: MMs00012468
Type: Neutral
Formula: C8H11N
SMILES:   n1cc(cc(C)c1C)C
InChI:   InChI=1/C8H11N/c1-6-4-7(2)8(3)9-5-6/h4-5H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -0.76107  SlogP: 2.00686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467523  Sterimol/B1: 2.51214  Sterimol/B2: 2.51648  Sterimol/B3: 3.79898
  Sterimol/B4: 3.91764  Sterimol/L: 9.6616 
 
 Surface and Volume Properties
  Accessible surface: 320.473  Positive charged surface: 218.44  Negative charged surface: 102.032  Volume: 138.25
  Hydrophobic surface: 308.823  Hydrophilic surface: 11.65
 
 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.