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PUBCHEM-ZINC03121845

 MMsINC code: MMs02996578
Type: Neutral
Formula: C10H18O
SMILES:   O=C(\C=C(/C(C)C)\C)C(C)C
InChI:   InChI=1/C10H18O/c1-7(2)9(5)6-10(11)8(3)4/h6-8H,1-5H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.52026  SlogP: 2.8138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124364  Sterimol/B1: 2.45954  Sterimol/B2: 2.7088  Sterimol/B3: 4.48597
  Sterimol/B4: 4.57386  Sterimol/L: 11.785 
 
 Surface and Volume Properties
  Accessible surface: 395.067  Positive charged surface: 276.955  Negative charged surface: 118.112  Volume: 184.375
  Hydrophobic surface: 298.742  Hydrophilic surface: 96.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.