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PUBCHEM-ZINC05925868

 MMsINC code: MMs03446552
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(CC)C(O)=O)CC
InChI:   InChI=1/C8H14O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.78004  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106243  Sterimol/B1: 2.37503  Sterimol/B2: 2.636  Sterimol/B3: 3.12931
  Sterimol/B4: 5.08568  Sterimol/L: 9.78403 
 
 Surface and Volume Properties
  Accessible surface: 358.654  Positive charged surface: 243.749  Negative charged surface: 114.905  Volume: 166.875
  Hydrophobic surface: 173.498  Hydrophilic surface: 185.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03446553
PUBCHEM-ZINC05925868