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PUBCHEM-ZINC03635502

 MMsINC code: MMs03029560
Type: Neutral
Formula: C11H17N
SMILES:   N(CC1CCC=CC1)(CC#C)C
InChI:   InChI=1/C11H17N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-5,11H,6-10H2,2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.41713  SlogP: 1.90771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131629  Sterimol/B1: 1.98181  Sterimol/B2: 3.33421  Sterimol/B3: 4.51485
  Sterimol/B4: 4.71696  Sterimol/L: 12.8689 
 
 Surface and Volume Properties
  Accessible surface: 403.829  Positive charged surface: 279.714  Negative charged surface: 124.115  Volume: 195.25
  Hydrophobic surface: 347.921  Hydrophilic surface: 55.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03029561
PUBCHEM-ZINC03635502