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NCID-ZINC01657246

 MMsINC code: MMs02295425
Type: Neutral
Formula: C8H16O4
SMILES:   O(C(OCC)CCC(O)=O)CC
InChI:   InChI=1/C8H16O4/c1-3-11-8(12-4-2)6-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=12.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.4905  SlogP: 1.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076584  Sterimol/B1: 2.12272  Sterimol/B2: 2.47748  Sterimol/B3: 3.27331
  Sterimol/B4: 7.64612  Sterimol/L: 12.8272 
 
 Surface and Volume Properties
  Accessible surface: 413.837  Positive charged surface: 295.701  Negative charged surface: 118.136  Volume: 178.25
  Hydrophobic surface: 253.662  Hydrophilic surface: 160.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02295426
NCID-ZINC01657246