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IBS-ZINC02132401

 MMsINC code: MMs01793223
Type: Neutral
Formula: C23H34O2
SMILES:   O=C1CCC2(C3C(C4CC(C)C(C(=O)C)(C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H34O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h13-14,18-20H,6-12H2,1-5H3/t14-,18-,19-,20-,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.523 g/mol  logS: -6.73259  SlogP: 5.3596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236684  Sterimol/B1: 2.47693  Sterimol/B2: 3.77727  Sterimol/B3: 4.98843
  Sterimol/B4: 6.75696  Sterimol/L: 13.6266 
 
 Surface and Volume Properties
  Accessible surface: 532.02  Positive charged surface: 344.32  Negative charged surface: 187.7  Volume: 354
  Hydrophobic surface: 403.655  Hydrophilic surface: 128.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.