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NCID-ZINC01696944

 MMsINC code: MMs02327627
Type: Neutral
Formula: C8H14O
SMILES:   OC(CC=C)(CC=C)C
InChI:   InChI=1/C8H14O/c1-4-6-8(3,9)7-5-2/h4-5,9H,1-2,6-7H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.09841  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140914  Sterimol/B1: 2.033  Sterimol/B2: 3.12109  Sterimol/B3: 3.38759
  Sterimol/B4: 4.82508  Sterimol/L: 11.7177 
 
 Surface and Volume Properties
  Accessible surface: 338.722  Positive charged surface: 209.842  Negative charged surface: 128.879  Volume: 151.625
  Hydrophobic surface: 201.211  Hydrophilic surface: 137.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.