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PUBCHEM-ZINC05767583

 MMsINC code: MMs03380291
Type: Neutral
Formula: C15H20O4
SMILES:   O1CC12C1OC3C=C(C4OC4C3(C)C2(C)C(O)C1)C
InChI:   InChI=1/C15H20O4/c1-7-4-9-13(2,12-11(7)19-12)14(3)8(16)5-10(18-9)15(14)6-17-15/h4,8-12,16H,5-6H2,1-3H3/t8-,9-,10-,11-,12-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=113.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.84086  SlogP: 1.0273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310067  Sterimol/B1: 3.81632  Sterimol/B2: 4.0223  Sterimol/B3: 4.07167
  Sterimol/B4: 4.34931  Sterimol/L: 11.3951 
 
 Surface and Volume Properties
  Accessible surface: 435.32  Positive charged surface: 285.581  Negative charged surface: 149.739  Volume: 251.375
  Hydrophobic surface: 311.066  Hydrophilic surface: 124.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.