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NCID-ZINC05554090

 MMsINC code: MMs02475042
Type: Neutral
Formula: C20H36O3
SMILES:   OC(C(O)CO)(CCC1C2(C(CC=C1C)C(CCC2)(C)C)C)C
InChI:   InChI=1/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.505 g/mol  logS: -5.49897  SlogP: 3.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090744  Sterimol/B1: 2.53584  Sterimol/B2: 3.39056  Sterimol/B3: 3.96305
  Sterimol/B4: 7.78651  Sterimol/L: 16.762 
 
 Surface and Volume Properties
  Accessible surface: 557.639  Positive charged surface: 393.542  Negative charged surface: 164.096  Volume: 345.625
  Hydrophobic surface: 366.717  Hydrophilic surface: 190.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.