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PUBCHEM-ZINC02006815

 MMsINC code: MMs02846807
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)CC(CCC)CC
InChI:   InChI=1/C8H16O2/c1-3-5-7(4-2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.10274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.37161  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123553  Sterimol/B1: 2.91985  Sterimol/B2: 2.99383  Sterimol/B3: 3.64479
  Sterimol/B4: 5.51824  Sterimol/L: 10.7288 
 
 Surface and Volume Properties
  Accessible surface: 360.455  Positive charged surface: 256.581  Negative charged surface: 103.874  Volume: 161.125
  Hydrophobic surface: 224.623  Hydrophilic surface: 135.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02846808
PUBCHEM-ZINC02006815