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PUBCHEM-ZINC05761469

 MMsINC code: MMs03374740
Type: Neutral
Formula: C9H18O
SMILES:   OC(C(C=C)C)(C(C)C)C
InChI:   InChI=1/C9H18O/c1-6-8(4)9(5,10)7(2)3/h6-8,10H,1H2,2-5H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -1.33933  SlogP: 2.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337903  Sterimol/B1: 1.969  Sterimol/B2: 3.58591  Sterimol/B3: 3.73514
  Sterimol/B4: 5.50913  Sterimol/L: 10.5937 
 
 Surface and Volume Properties
  Accessible surface: 348.555  Positive charged surface: 222.897  Negative charged surface: 125.658  Volume: 171.125
  Hydrophobic surface: 209.564  Hydrophilic surface: 138.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.