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IBS-ZINC00538222

 MMsINC code: MMs01750098
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18+,19+,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.78633  SlogP: 5.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1598  Sterimol/B1: 2.54367  Sterimol/B2: 3.6509  Sterimol/B3: 5.2149
  Sterimol/B4: 6.00946  Sterimol/L: 15.8985 
 
 Surface and Volume Properties
  Accessible surface: 588.916  Positive charged surface: 406.792  Negative charged surface: 182.124  Volume: 369
  Hydrophobic surface: 491.189  Hydrophilic surface: 97.727
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.