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NCID-ZINC05202229

 MMsINC code: MMs02447902
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(=C)C1=O)C(O)CC(O)(C1C2C(=CC1)C)C
InChI:   InChI=1/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.38238  SlogP: 1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226021  Sterimol/B1: 2.99283  Sterimol/B2: 3.07735  Sterimol/B3: 3.75951
  Sterimol/B4: 7.78979  Sterimol/L: 11.1709 
 
 Surface and Volume Properties
  Accessible surface: 442.621  Positive charged surface: 283.646  Negative charged surface: 158.976  Volume: 251.75
  Hydrophobic surface: 258.954  Hydrophilic surface: 183.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.