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NCID-ZINC01599995

 MMsINC code: MMs02253198
Type: Tautomer
Formula: C23H36O4
SMILES:   OC=1CC(CC(=O)C=1C(CCCCCC)C=1C(=O)CC(CC=1O)(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/h15,24,26H,6-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -5.89524  SlogP: 5.9754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116797  Sterimol/B1: 3.43444  Sterimol/B2: 4.56451  Sterimol/B3: 4.67957
  Sterimol/B4: 7.75001  Sterimol/L: 17.1362 
 
 Surface and Volume Properties
  Accessible surface: 637.061  Positive charged surface: 456.406  Negative charged surface: 180.655  Volume: 391.125
  Hydrophobic surface: 483.398  Hydrophilic surface: 153.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02253197
NCID-ZINC01599995