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NCID-ZINC05086568

 MMsINC code: MMs02439521
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(CC3(C(C(C2)C)C(O)CC3O)C)C(=C)C1=O
InChI:   InChI=1/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=108.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.97918  SlogP: 1.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243394  Sterimol/B1: 2.48614  Sterimol/B2: 3.29328  Sterimol/B3: 3.96849
  Sterimol/B4: 7.23945  Sterimol/L: 11.8219 
 
 Surface and Volume Properties
  Accessible surface: 442.96  Positive charged surface: 305.544  Negative charged surface: 137.416  Volume: 255.125
  Hydrophobic surface: 250.713  Hydrophilic surface: 192.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.