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MAYBRIDGE-ZINC04369973

 MMsINC code: MMs02172150
Type: Neutral
Formula: C23H36O6
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)C(O)C3)C
InChI:   InChI=1/C23H36O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-20(21)29-14(2)25)16(18)11-19(26)23(22,27)12-15/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.535 g/mol  logS: -3.32468  SlogP: 2.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166312  Sterimol/B1: 2.05371  Sterimol/B2: 2.72106  Sterimol/B3: 5.96581
  Sterimol/B4: 7.33783  Sterimol/L: 16.6088 
 
 Surface and Volume Properties
  Accessible surface: 628.453  Positive charged surface: 441.745  Negative charged surface: 186.708  Volume: 392.5
  Hydrophobic surface: 473.723  Hydrophilic surface: 154.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.