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PUBCHEM-ZINC05752280

 MMsINC code: MMs03371528
Type: Neutral
Formula: C9H17N
SMILES:   NC1(C2CC(CC2)C1C)C
InChI:   InChI=1/C9H17N/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8H,3-5,10H2,1-2H3/t6-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.38175  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467558  Sterimol/B1: 2.52471  Sterimol/B2: 2.90271  Sterimol/B3: 3.85528
  Sterimol/B4: 5.7041  Sterimol/L: 8.53327 
 
 Surface and Volume Properties
  Accessible surface: 326.697  Positive charged surface: 248.7  Negative charged surface: 77.9973  Volume: 159
  Hydrophobic surface: 251.414  Hydrophilic surface: 75.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03371529
PUBCHEM-ZINC05752280