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IBS-ZINC02135209

 MMsINC code: MMs01793785
Type: Neutral
Formula: C23H36O5
SMILES:   O1C2(CCC13CC(OC3)=O)C1(C(CCC2C)C2(C(OC(OC2)(C)C)CC1)C)C
InChI:   InChI=1/C23H36O5/c1-15-6-7-16-20(4)13-26-19(2,3)27-17(20)8-9-21(16,5)23(15)11-10-22(28-23)12-18(24)25-14-22/h15-17H,6-14H2,1-5H3/t15-,16+,17+,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.32327  SlogP: 4.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243197  Sterimol/B1: 2.61598  Sterimol/B2: 3.12848  Sterimol/B3: 5.15239
  Sterimol/B4: 8.06218  Sterimol/L: 13.9426 
 
 Surface and Volume Properties
  Accessible surface: 563.694  Positive charged surface: 387.302  Negative charged surface: 176.393  Volume: 383.5
  Hydrophobic surface: 395.565  Hydrophilic surface: 168.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.