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PUBCHEM-ZINC02528308

 MMsINC code: MMs02893880
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0695 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: 0.365505  Sterimol/B1: 2.10939  Sterimol/B2: 3.15385  Sterimol/B3: 4.70257
  Sterimol/B4: 5.21774  Sterimol/L: 9.20813 
 
 Surface and Volume Properties
  Accessible surface: 345.527  Positive charged surface: 228.092  Negative charged surface: 117.435  Volume: 170.625
  Hydrophobic surface: 212.435  Hydrophilic surface: 133.092
 
 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.