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NCID-ZINC01613281

 MMsINC code: MMs02263448
Type: Tautomer
Formula: C8H15N
SMILES:   N1(CCC=CC1)CCC
InChI:   InChI=1/C8H15N/c1-2-6-9-7-4-3-5-8-9/h3-4H,2,5-8H2,1H3

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Potential Energy
Epot(MMFF94)=12.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.55399  SlogP: 1.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924519  Sterimol/B1: 2.97349  Sterimol/B2: 2.97432  Sterimol/B3: 3.64295
  Sterimol/B4: 3.98906  Sterimol/L: 11.1544 
 
 Surface and Volume Properties
  Accessible surface: 337.053  Positive charged surface: 266.269  Negative charged surface: 70.7846  Volume: 150.875
  Hydrophobic surface: 274.279  Hydrophilic surface: 62.774
 
 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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Parent related molecule:


MMs02263447
NCID-ZINC01613281