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ACROSORGANICS-ZINC01271107

MMsINC code: MMs00008706

Type: Neutral
Formula: C11H15N
SMILES:   N#CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -3.36578  SlogP: 2.72638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.706735  Sterimol/B1: 2.51186  Sterimol/B2: 3.61568  Sterimol/B3: 3.71045
  Sterimol/B4: 5.3953  Sterimol/L: 9.67881 
 
 Surface and Volume Properties
  Accessible surface: 338.74  Positive charged surface: 245.559  Negative charged surface: 93.1808  Volume: 170.125
  Hydrophobic surface: 273.698  Hydrophilic surface: 65.042
 
 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.