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PUBCHEM-ZINC05819315

 MMsINC code: MMs03398422
Type: Neutral
Formula: C10H20O
SMILES:   OC/C(=C/C(CC)C)/CCC
InChI:   InChI=1/C10H20O/c1-4-6-10(8-11)7-9(3)5-2/h7,9,11H,4-6,8H2,1-3H3/b10-7-/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.80768  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151763  Sterimol/B1: 2.50611  Sterimol/B2: 3.10552  Sterimol/B3: 4.03493
  Sterimol/B4: 5.88204  Sterimol/L: 12.1286 
 
 Surface and Volume Properties
  Accessible surface: 409.578  Positive charged surface: 307.399  Negative charged surface: 102.179  Volume: 190.125
  Hydrophobic surface: 285.919  Hydrophilic surface: 123.659
 
 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: no related molecules available.