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IBS-ZINC04731259

 MMsINC code: MMs01890638
Type: Neutral
Formula: C17H22O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C)CC(O)(C1C2C(=CC1)C)C
InChI:   InChI=1/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13-,14+,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=128.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.358 g/mol  logS: -2.00045  SlogP: 1.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.526911  Sterimol/B1: 3.0579  Sterimol/B2: 4.43062  Sterimol/B3: 6.48292
  Sterimol/B4: 6.50874  Sterimol/L: 11.215 
 
 Surface and Volume Properties
  Accessible surface: 505.097  Positive charged surface: 314.617  Negative charged surface: 190.48  Volume: 290
  Hydrophobic surface: 335.022  Hydrophilic surface: 170.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.