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NCID-ZINC01616451

 MMsINC code: MMs02265925
Type: Neutral
Formula: C20H32O4
SMILES:   O1C2CCC(CCC3(C4(OC4CC12CO)C(CC3)C(O)(C)C)C)=C
InChI:   InChI=1/C20H32O4/c1-13-5-6-15-19(12-21,23-15)11-16-20(24-16)14(17(2,3)22)8-10-18(20,4)9-7-13/h14-16,21-22H,1,5-12H2,2-4H3/t14-,15-,16+,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=168.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -2.98036  SlogP: 2.9614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.282129  Sterimol/B1: 2.07197  Sterimol/B2: 3.3573  Sterimol/B3: 6.07572
  Sterimol/B4: 7.26112  Sterimol/L: 11.9249 
 
 Surface and Volume Properties
  Accessible surface: 530.284  Positive charged surface: 383.312  Negative charged surface: 146.972  Volume: 342.5
  Hydrophobic surface: 359.053  Hydrophilic surface: 171.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.