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NCID-ZINC01599995

 MMsINC code: MMs02253199
Type: Tautomer
Formula: C23H36O4
SMILES:   O=C1CC(CC(=O)C1C(CCCCCC)C1C(=O)CC(CC1=O)(C)C)(C)C
InChI:   InChI=1/C23H36O4/c1-6-7-8-9-10-15(20-16(24)11-22(2,3)12-17(20)25)21-18(26)13-23(4,5)14-19(21)27/h15,20-21H,6-14H2,1-5H3

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Potential Energy
Epot(MMFF94)=121.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -6.01177  SlogP: 4.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845294  Sterimol/B1: 2.17848  Sterimol/B2: 3.37263  Sterimol/B3: 4.0437
  Sterimol/B4: 10.0277  Sterimol/L: 16.5954 
 
 Surface and Volume Properties
  Accessible surface: 627.389  Positive charged surface: 433.759  Negative charged surface: 193.63  Volume: 389.875
  Hydrophobic surface: 458.985  Hydrophilic surface: 168.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02253197
NCID-ZINC01599995