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PUBCHEM-ZINC05295359

 MMsINC code: MMs03234439
Type: Tautomer
Formula: C23H28O6
SMILES:   OC=1CC(CC(=O)C=1C(C=1C(=O)CC(CC=1O)(C)C)c1cc(O)c(O)cc1)(C)C
InChI:   InChI=1/C23H28O6/c1-22(2)8-15(26)20(16(27)9-22)19(12-5-6-13(24)14(25)7-12)21-17(28)10-23(3,4)11-18(21)29/h5-7,19,24-26,28H,8-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.471 g/mol  logS: -3.90203  SlogP: 4.5838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233873  Sterimol/B1: 3.12925  Sterimol/B2: 5.10408  Sterimol/B3: 5.33193
  Sterimol/B4: 7.84275  Sterimol/L: 13.6069 
 
 Surface and Volume Properties
  Accessible surface: 595.001  Positive charged surface: 394.576  Negative charged surface: 200.425  Volume: 367.75
  Hydrophobic surface: 378.737  Hydrophilic surface: 216.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Parent related molecule:


MMs03234437
PUBCHEM-ZINC05295359