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PUBCHEM-ZINC05761273

 MMsINC code: MMs03374533
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCC1(O)C(C)C)(C=C)C
InChI:   InChI=1/C10H18O2/c1-5-9(4)6-7-10(11,12-9)8(2)3/h5,8,11H,1,6-7H2,2-4H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.69317  SlogP: 2.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246282  Sterimol/B1: 2.43732  Sterimol/B2: 3.05191  Sterimol/B3: 4.05621
  Sterimol/B4: 5.36835  Sterimol/L: 10.7142 
 
 Surface and Volume Properties
  Accessible surface: 378.868  Positive charged surface: 259.183  Negative charged surface: 119.685  Volume: 187
  Hydrophobic surface: 262.656  Hydrophilic surface: 116.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.