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IBS-ZINC02127317

 MMsINC code: MMs01791794
Type: Neutral
Formula: C22H36O3
SMILES:   OC1(C(=O)C)C2(C(CC1C)C1C(CC2)C2(C(CC(O)CC2)CC1)C)C
InChI:   InChI=1/C22H36O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h13,15-19,24-25H,5-12H2,1-4H3/t13-,15-,16+,17+,18-,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -5.1929  SlogP: 3.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106659  Sterimol/B1: 2.86342  Sterimol/B2: 3.1625  Sterimol/B3: 4.04179
  Sterimol/B4: 5.78671  Sterimol/L: 15.4741 
 
 Surface and Volume Properties
  Accessible surface: 549.004  Positive charged surface: 409.082  Negative charged surface: 139.922  Volume: 357.5
  Hydrophobic surface: 422.886  Hydrophilic surface: 126.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.