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MAYBRIDGE-ZINC04369970

 MMsINC code: MMs02172149
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.856 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: 0.120001  Sterimol/B1: 3.04131  Sterimol/B2: 4.27447  Sterimol/B3: 5.01184
  Sterimol/B4: 5.18745  Sterimol/L: 18.3109 
 
 Surface and Volume Properties
  Accessible surface: 641.234  Positive charged surface: 447.898  Negative charged surface: 193.336  Volume: 395
  Hydrophobic surface: 475.393  Hydrophilic surface: 165.841
 
 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.