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PUBCHEM-ZINC05458952

 MMsINC code: MMs03275912
Type: Neutral
Formula: C10H16O5
SMILES:   O(CC\C(=C(/CC)\C(O)=O)\C(O)=O)CC
InChI:   InChI=1/C10H16O5/c1-3-7(9(11)12)8(10(13)14)5-6-15-4-2/h3-6H2,1-2H3,(H,11,12)(H,13,14)/b8-7+

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Potential Energy
Epot(MMFF94)=33.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -0.98157  SlogP: 1.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100156  Sterimol/B1: 1.97962  Sterimol/B2: 4.58898  Sterimol/B3: 4.84903
  Sterimol/B4: 5.44452  Sterimol/L: 13.2408 
 
 Surface and Volume Properties
  Accessible surface: 438.277  Positive charged surface: 312.355  Negative charged surface: 125.922  Volume: 204.875
  Hydrophobic surface: 244.489  Hydrophilic surface: 193.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03275913
PUBCHEM-ZINC05458952