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PUBCHEM-ZINC05132613

 MMsINC code: MMs03207565
Type: Neutral
Formula: C10H14O5
SMILES:   OC(C(C\C(=C\C)\C(O)=O)=C)(C(O)=O)C
InChI:   InChI=1/C10H14O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,15H,2,5H2,1,3H3,(H,11,12)(H,13,14)/b7-4-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.93085  SlogP: 0.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180088  Sterimol/B1: 2.57506  Sterimol/B2: 3.12036  Sterimol/B3: 3.78721
  Sterimol/B4: 6.14033  Sterimol/L: 11.0805 
 
 Surface and Volume Properties
  Accessible surface: 394.311  Positive charged surface: 240.973  Negative charged surface: 153.338  Volume: 198.125
  Hydrophobic surface: 157.674  Hydrophilic surface: 236.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03207566
PUBCHEM-ZINC05132613