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NCID-ZINC05663300

 MMsINC code: MMs02484202
Type: Neutral
Formula: C20H28O5
SMILES:   O1C2C(C(C)C1=O)C(OC(=O)\C(=C/C)\C)CC(O)(C1C2C(=CC1)C)C
InChI:   InChI=1/C20H28O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,12-17,23H,8-9H2,1-5H3/b10-6-/t12-,13+,14-,15-,16+,17+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=123.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -2.73439  SlogP: 2.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112904  Sterimol/B1: 3.04119  Sterimol/B2: 3.98312  Sterimol/B3: 4.85436
  Sterimol/B4: 7.12025  Sterimol/L: 15.1503 
 
 Surface and Volume Properties
  Accessible surface: 580.574  Positive charged surface: 382.987  Negative charged surface: 197.587  Volume: 342
  Hydrophobic surface: 427.55  Hydrophilic surface: 153.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.