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PUBCHEM-ZINC03705296

 MMsINC code: MMs03051121
Type: Neutral
Formula: C11H15N
SMILES:   N1CC(CC1c1ccccc1)C
InChI:   InChI=1/C11H15N/c1-9-7-11(12-8-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.87953  SlogP: 2.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153394  Sterimol/B1: 2.32774  Sterimol/B2: 3.64708  Sterimol/B3: 4.17552
  Sterimol/B4: 4.86221  Sterimol/L: 11.9047 
 
 Surface and Volume Properties
  Accessible surface: 375.952  Positive charged surface: 264.631  Negative charged surface: 111.321  Volume: 183.75
  Hydrophobic surface: 327.672  Hydrophilic surface: 48.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03051122
PUBCHEM-ZINC03705296