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IBS-ZINC02097326

 MMsINC code: MMs01783935
Type: Neutral
Formula: C22H34O3
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13-,15+,16-,17-,18+,19+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -5.85583  SlogP: 4.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278624  Sterimol/B1: 2.54852  Sterimol/B2: 3.04855  Sterimol/B3: 5.37904
  Sterimol/B4: 6.6028  Sterimol/L: 12.7145 
 
 Surface and Volume Properties
  Accessible surface: 541.181  Positive charged surface: 393.075  Negative charged surface: 148.105  Volume: 351.75
  Hydrophobic surface: 371.319  Hydrophilic surface: 169.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs01783936
IBS-ZINC02097326