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IBS-ZINC02031014

 MMsINC code: MMs01780935
Type: Neutral
Formula: C25H36O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18-,19+,20+,21-,23+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.08271  SlogP: 4.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22261  Sterimol/B1: 3.13576  Sterimol/B2: 3.75148  Sterimol/B3: 5.06035
  Sterimol/B4: 8.63149  Sterimol/L: 15.4431 
 
 Surface and Volume Properties
  Accessible surface: 625.042  Positive charged surface: 412.667  Negative charged surface: 212.375  Volume: 406
  Hydrophobic surface: 439.24  Hydrophilic surface: 185.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.