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ASINEX-ZINC00920326

 MMsINC code: MMs00220733
Type: Neutral
Formula: C23H34O5
SMILES:   O1CCOC12CC(=O)C1(C3C(C4CCC(C(=O)C)C4(CC3O)C)CCC1C2)C
InChI:   InChI=1/C23H34O5/c1-13(24)16-6-7-17-15-5-4-14-10-23(27-8-9-28-23)12-19(26)22(14,3)20(15)18(25)11-21(16,17)2/h14-18,20,25H,4-12H2,1-3H3/t14-,15+,16+,17+,18+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.10144  SlogP: 3.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207814  Sterimol/B1: 3.24135  Sterimol/B2: 4.18149  Sterimol/B3: 5.40387
  Sterimol/B4: 5.43964  Sterimol/L: 15.205 
 
 Surface and Volume Properties
  Accessible surface: 558.941  Positive charged surface: 418.94  Negative charged surface: 140.001  Volume: 374
  Hydrophobic surface: 456.979  Hydrophilic surface: 101.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.