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IBS-ZINC02090448

 MMsINC code: MMs01782089
Type: Neutral
Formula: C22H34O3
SMILES:   OC1C2C(C3CC(C)C(C(=O)C)C3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C22H34O3/c1-12-9-17-16-6-5-14-10-15(24)7-8-21(14,3)20(16)18(25)11-22(17,4)19(12)13(2)23/h12,14,16-20,25H,5-11H2,1-4H3/t12-,14-,16+,17-,18-,19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -4.6418  SlogP: 4.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323496  Sterimol/B1: 2.45682  Sterimol/B2: 2.63019  Sterimol/B3: 6.40202
  Sterimol/B4: 6.58869  Sterimol/L: 12.2179 
 
 Surface and Volume Properties
  Accessible surface: 522.575  Positive charged surface: 359.146  Negative charged surface: 163.429  Volume: 351.375
  Hydrophobic surface: 398.678  Hydrophilic surface: 123.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.