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NCID-ZINC00898715

 MMsINC code: MMs02218005
Type: Neutral
Formula: C15H16O5
SMILES:   O1CC2(C(C3OC(=O)C(C3C(O)C2)=C)C(=C)C1=O)C=C
InChI:   InChI=1/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10-,11+,12+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=126.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -1.81795  SlogP: 0.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249764  Sterimol/B1: 2.35234  Sterimol/B2: 2.93513  Sterimol/B3: 4.51979
  Sterimol/B4: 7.46292  Sterimol/L: 11.4605 
 
 Surface and Volume Properties
  Accessible surface: 438.301  Positive charged surface: 231.874  Negative charged surface: 206.428  Volume: 247.75
  Hydrophobic surface: 188.334  Hydrophilic surface: 249.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.