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PUBCHEM-ZINC05158275

 MMsINC code: MMs03214554
Type: Neutral
Formula: C9H14O2
SMILES:   OC1C(=CCCC1O)C(C)=C
InChI:   InChI=1/C9H14O2/c1-6(2)7-4-3-5-8(10)9(7)11/h4,8-11H,1,3,5H2,2H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.07348  SlogP: 1.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106242  Sterimol/B1: 2.95145  Sterimol/B2: 3.02791  Sterimol/B3: 3.1348
  Sterimol/B4: 4.68499  Sterimol/L: 10.3547 
 
 Surface and Volume Properties
  Accessible surface: 346.083  Positive charged surface: 228.171  Negative charged surface: 117.912  Volume: 162.5
  Hydrophobic surface: 223.816  Hydrophilic surface: 122.267
 
 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.