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NCID-ZINC04353103

 MMsINC code: MMs02383547
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC)(CC)CC
InChI:   InChI=1/C8H16O2/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.74471  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345783  Sterimol/B1: 3.08054  Sterimol/B2: 3.69475  Sterimol/B3: 4.59147
  Sterimol/B4: 4.79116  Sterimol/L: 9.74695 
 
 Surface and Volume Properties
  Accessible surface: 329.498  Positive charged surface: 214.438  Negative charged surface: 115.06  Volume: 156.75
  Hydrophobic surface: 197.688  Hydrophilic surface: 131.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02383548
NCID-ZINC04353103