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PUBCHEM-ZINC03132386

 MMsINC code: MMs02999123
Type: Neutral
Formula: C10H18O2
SMILES:   OC(C(C)=C)CCC(O)C(C)=C
InChI:   InChI=1/C10H18O2/c1-7(2)9(11)5-6-10(12)8(3)4/h9-12H,1,3,5-6H2,2,4H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.61536  SlogP: 1.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101026  Sterimol/B1: 2.41385  Sterimol/B2: 2.63815  Sterimol/B3: 4.00081
  Sterimol/B4: 4.43813  Sterimol/L: 12.6402 
 
 Surface and Volume Properties
  Accessible surface: 411.119  Positive charged surface: 253.161  Negative charged surface: 157.958  Volume: 194.875
  Hydrophobic surface: 261.705  Hydrophilic surface: 149.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.