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PUBCHEM-ZINC05925378

 MMsINC code: MMs03446123
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(CC)C)CC
InChI:   InChI=1/C8H16O2/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125344  Sterimol/B1: 2.59951  Sterimol/B2: 2.94278  Sterimol/B3: 3.32867
  Sterimol/B4: 4.75342  Sterimol/L: 9.81579 
 
 Surface and Volume Properties
  Accessible surface: 344.644  Positive charged surface: 243.146  Negative charged surface: 101.498  Volume: 158.875
  Hydrophobic surface: 210.709  Hydrophilic surface: 133.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03446124
PUBCHEM-ZINC05925378