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PUBCHEM-ZINC05132221

 MMsINC code: MMs03207188
Type: Neutral
Formula: C10H16O
SMILES:   O1C(C)(C)C1C\C=C(\C=C)/C
InChI:   InChI=1/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6-/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.69116  SlogP: 2.6862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116402  Sterimol/B1: 2.53305  Sterimol/B2: 3.48079  Sterimol/B3: 3.48706
  Sterimol/B4: 5.36265  Sterimol/L: 11.7863 
 
 Surface and Volume Properties
  Accessible surface: 393.16  Positive charged surface: 237.624  Negative charged surface: 155.537  Volume: 180.75
  Hydrophobic surface: 325.999  Hydrophilic surface: 67.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.