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ACROSORGANICS-ZINC00967180

 MMsINC code: MMs00008303
Type: Neutral
Formula: C8H11N
SMILES:   n1cc(CC)c(cc1)C
InChI:   InChI=1/C8H11N/c1-3-8-6-9-5-4-7(8)2/h4-6H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.27635  SlogP: 1.95239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135249  Sterimol/B1: 2.08549  Sterimol/B2: 3.39769  Sterimol/B3: 3.87517
  Sterimol/B4: 4.39541  Sterimol/L: 9.97653 
 
 Surface and Volume Properties
  Accessible surface: 313.792  Positive charged surface: 223.748  Negative charged surface: 90.0438  Volume: 139.5
  Hydrophobic surface: 275.284  Hydrophilic surface: 38.508
 
 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.