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IBS-ZINC04027040

 MMsINC code: MMs01875158
Type: Neutral
Formula: C21H30O2
SMILES:   O1c2c(C3OCC(CC3C1(CCC=C(C)C)C)(C)C)cccc2
InChI:   InChI=1/C21H30O2/c1-15(2)9-8-12-21(5)17-13-20(3,4)14-22-19(17)16-10-6-7-11-18(16)23-21/h6-7,9-11,17,19H,8,12-14H2,1-5H3/t17-,19+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.92738  SlogP: 5.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189518  Sterimol/B1: 4.12239  Sterimol/B2: 4.27972  Sterimol/B3: 4.326
  Sterimol/B4: 6.95161  Sterimol/L: 14.1493 
 
 Surface and Volume Properties
  Accessible surface: 579.146  Positive charged surface: 394.28  Negative charged surface: 184.866  Volume: 338.75
  Hydrophobic surface: 506.71  Hydrophilic surface: 72.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.