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ACROSORGANICS-ZINC02034880

 MMsINC code: MMs00012560
Type: Neutral
Formula: C7H9N
SMILES:   n1cc(ccc1)CC
InChI:   InChI=1/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.156 g/mol  logS: -0.80243  SlogP: 1.64397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111413  Sterimol/B1: 2.08741  Sterimol/B2: 3.35025  Sterimol/B3: 3.39294
  Sterimol/B4: 3.86579  Sterimol/L: 9.97706 
 
 Surface and Volume Properties
  Accessible surface: 295.685  Positive charged surface: 211.05  Negative charged surface: 84.6348  Volume: 121.5
  Hydrophobic surface: 256.716  Hydrophilic surface: 38.969
 
 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.