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PUBCHEM-ZINC06036181

 MMsINC code: MMs03505963
Type: Neutral
Formula: C9H15N
SMILES:   N#CCC(CC=C(C)C)C
InChI:   InChI=1/C9H15N/c1-8(2)4-5-9(3)6-7-10/h4,9H,5-6H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -2.54612  SlogP: 2.89248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149114  Sterimol/B1: 2.19034  Sterimol/B2: 2.47701  Sterimol/B3: 4.26263
  Sterimol/B4: 4.39234  Sterimol/L: 12.3278 
 
 Surface and Volume Properties
  Accessible surface: 364.552  Positive charged surface: 243.277  Negative charged surface: 121.275  Volume: 168
  Hydrophobic surface: 264.12  Hydrophilic surface: 100.432
 
 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: no related molecules available.