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CHEMBRIDGE-ZINC03889436

 MMsINC code: MMs00756638
Type: Tautomer
Formula: C24H30O5
SMILES:   O(C)c1cc(ccc1)C(C=1C(=O)CC(CC=1O)(C)C)C=1C(=O)CC(CC=1O)(C)C
InChI:   InChI=1/C24H30O5/c1-23(2)10-16(25)21(17(26)11-23)20(14-7-6-8-15(9-14)29-5)22-18(27)12-24(3,4)13-19(22)28/h6-9,20,25,27H,10-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -4.67631  SlogP: 5.1812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18505  Sterimol/B1: 2.14865  Sterimol/B2: 3.23411  Sterimol/B3: 5.05273
  Sterimol/B4: 10.7674  Sterimol/L: 14.5824 
 
 Surface and Volume Properties
  Accessible surface: 610.223  Positive charged surface: 424.842  Negative charged surface: 185.38  Volume: 384.375
  Hydrophobic surface: 480.844  Hydrophilic surface: 129.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00756636
CHEMBRIDGE-ZINC03889436