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NCID-ZINC04792434

 MMsINC code: MMs02406753
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)=15.557 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: 0.0971804  Sterimol/B1: 2.38715  Sterimol/B2: 2.52978  Sterimol/B3: 3.77915
  Sterimol/B4: 7.30227  Sterimol/L: 13.6006 
 
 Surface and Volume Properties
  Accessible surface: 444.911  Positive charged surface: 300.278  Negative charged surface: 144.633  Volume: 207
  Hydrophobic surface: 234.085  Hydrophilic surface: 210.826
 
 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


MMs02406754
NCID-ZINC04792434