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ACROSORGANICS-ZINC06662011

 MMsINC code: MMs00019061
Type: Neutral
Formula: C7H11N
SMILES:   n1(cc(cc1C)C)C
InChI:   InChI=1/C7H11N/c1-6-4-7(2)8(3)5-6/h4-5H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.172 g/mol  logS: -0.19597  SlogP: 2.00114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570997  Sterimol/B1: 2.51201  Sterimol/B2: 2.51551  Sterimol/B3: 3.90167
  Sterimol/B4: 4.0346  Sterimol/L: 9.13105 
 
 Surface and Volume Properties
  Accessible surface: 310.058  Positive charged surface: 219.809  Negative charged surface: 90.2484  Volume: 130.5
  Hydrophobic surface: 286.854  Hydrophilic surface: 23.204
 
 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.