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PUBCHEM-ZINC06030763

 MMsINC code: MMs03503270
Type: Neutral
Formula: C14H20O5
SMILES:   O1C(CCC\C=C\C(O)C2OC2C(O)\C=C\C1=O)C
InChI:   InChI=1/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4+,8-7+/t9-,10+,11-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=104.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -1.97171  SlogP: 0.7036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160206  Sterimol/B1: 2.15544  Sterimol/B2: 4.39896  Sterimol/B3: 4.63195
  Sterimol/B4: 5.50564  Sterimol/L: 12.3695 
 
 Surface and Volume Properties
  Accessible surface: 456.906  Positive charged surface: 276.824  Negative charged surface: 180.081  Volume: 255.75
  Hydrophobic surface: 248.972  Hydrophilic surface: 207.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.