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PUBCHEM-ZINC03635500

 MMsINC code: MMs03029558
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2271 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: 0.135039  Sterimol/B1: 2.07554  Sterimol/B2: 3.29653  Sterimol/B3: 4.38179
  Sterimol/B4: 4.79003  Sterimol/L: 12.7734 
 
 Surface and Volume Properties
  Accessible surface: 402.192  Positive charged surface: 279.735  Negative charged surface: 122.456  Volume: 193.75
  Hydrophobic surface: 348.01  Hydrophilic surface: 54.182
 
 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


MMs03029559
PUBCHEM-ZINC03635500