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PUBCHEM-ZINC05966248

 MMsINC code: MMs03466056
Type: Neutral
Formula: C9H15N
SMILES:   N1(CCC(=CC1)C1CC1)C
InChI:   InChI=1/C9H15N/c1-10-6-4-9(5-7-10)8-2-3-8/h4,8H,2-3,5-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -1.28381  SlogP: 1.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987986  Sterimol/B1: 2.86487  Sterimol/B2: 3.26302  Sterimol/B3: 3.33587
  Sterimol/B4: 4.09291  Sterimol/L: 10.8614 
 
 Surface and Volume Properties
  Accessible surface: 348.418  Positive charged surface: 277.802  Negative charged surface: 70.6161  Volume: 160.5
  Hydrophobic surface: 280.784  Hydrophilic surface: 67.634
 
 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


MMs03466057
PUBCHEM-ZINC05966248