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PUBCHEM-ZINC02015556

 MMsINC code: MMs02851846
Type: Neutral
Formula: C8H17N
SMILES:   NC(CCC=C(C)C)C
InChI:   InChI=1/C8H17N/c1-7(2)5-4-6-8(3)9/h5,8H,4,6,9H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.47673  SlogP: 2.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113748  Sterimol/B1: 2.45296  Sterimol/B2: 2.56878  Sterimol/B3: 3.91281
  Sterimol/B4: 4.18565  Sterimol/L: 11.7984 
 
 Surface and Volume Properties
  Accessible surface: 366.147  Positive charged surface: 270.214  Negative charged surface: 95.9333  Volume: 160.125
  Hydrophobic surface: 278.727  Hydrophilic surface: 87.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02851847
PUBCHEM-ZINC02015556