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NCID-ZINC01587720

 MMsINC code: MMs02243438
Type: Neutral
Formula: C8H16O
SMILES:   O=C(C(C)C)CC(C)C
InChI:   InChI=1/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.57236  SlogP: 2.2576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171122  Sterimol/B1: 2.08428  Sterimol/B2: 2.49979  Sterimol/B3: 3.89537
  Sterimol/B4: 4.43361  Sterimol/L: 10.9437 
 
 Surface and Volume Properties
  Accessible surface: 346.791  Positive charged surface: 246.831  Negative charged surface: 99.9601  Volume: 155
  Hydrophobic surface: 249.718  Hydrophilic surface: 97.073
 
 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.