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IBS-ZINC02138003

 MMsINC code: MMs01794262
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,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)=112.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.85287  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121962  Sterimol/B1: 2.11624  Sterimol/B2: 2.55284  Sterimol/B3: 5.29026
  Sterimol/B4: 7.08699  Sterimol/L: 17.2485 
 
 Surface and Volume Properties
  Accessible surface: 616.489  Positive charged surface: 427.832  Negative charged surface: 188.657  Volume: 379.875
  Hydrophobic surface: 511.255  Hydrophilic surface: 105.234
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.