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NCID-ZINC01602502

 MMsINC code: MMs02255345
Type: Neutral
Formula: C8H14O
SMILES:   O=C(C)C1CCCC1C
InChI:   InChI=1/C8H14O/c1-6-4-3-5-8(6)7(2)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.78377  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201527  Sterimol/B1: 2.07275  Sterimol/B2: 2.53019  Sterimol/B3: 3.83835
  Sterimol/B4: 5.81159  Sterimol/L: 9.34432 
 
 Surface and Volume Properties
  Accessible surface: 324.348  Positive charged surface: 229.505  Negative charged surface: 94.8432  Volume: 145.625
  Hydrophobic surface: 275.681  Hydrophilic surface: 48.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.