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IBS-ZINC02139111

 MMsINC code: MMs01794511
Type: Neutral
Formula: C23H34O4
SMILES:   O1CCOC12CC1=CCC3C4CCC(O)(C(=O)C)C4(CCC3C1(CC2)C)C
InChI:   InChI=1/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3/t17-,18-,19-,20+,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.64806  SlogP: 4.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201323  Sterimol/B1: 2.29201  Sterimol/B2: 2.38562  Sterimol/B3: 6.01688
  Sterimol/B4: 7.48776  Sterimol/L: 14.6432 
 
 Surface and Volume Properties
  Accessible surface: 566.407  Positive charged surface: 424.218  Negative charged surface: 142.189  Volume: 366.875
  Hydrophobic surface: 464.812  Hydrophilic surface: 101.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.