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IBS-ZINC02132237

 MMsINC code: MMs01793200
Type: Neutral
Formula: C26H38O4
SMILES:   O1C(CCC1=O)(C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19-,20+,21-,22-,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -6.73538  SlogP: 5.5928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818687  Sterimol/B1: 4.14958  Sterimol/B2: 4.17475  Sterimol/B3: 4.27799
  Sterimol/B4: 4.40337  Sterimol/L: 19.9154 
 
 Surface and Volume Properties
  Accessible surface: 640.592  Positive charged surface: 427.959  Negative charged surface: 212.633  Volume: 414.375
  Hydrophobic surface: 482.427  Hydrophilic surface: 158.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.