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CHEMSTAR-ZINC04018260

 MMsINC code: MMs01088557
Type: Tautomer
Formula: C27H30O5
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1cc2c(cc1O)cccc2)(C)
C
InChI:   InChI=1/C27H30O5/c1-26(2)11-19(29)24(20(30)12-26)23(25-21(31)13-27(3,4)14-22(25)32)17-9-15-7-5-6-8-16(15)10-18(17)28/h5-10,23-24,28,31H,11-14H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.532 g/mol  logS: -6.0402  SlogP: 5.4046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227539  Sterimol/B1: 2.33295  Sterimol/B2: 3.44267  Sterimol/B3: 5.39819
  Sterimol/B4: 11.9439  Sterimol/L: 14.7608 
 
 Surface and Volume Properties
  Accessible surface: 658.289  Positive charged surface: 407.392  Negative charged surface: 240.087  Volume: 417.375
  Hydrophobic surface: 497.699  Hydrophilic surface: 160.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01088556
CHEMSTAR-ZINC04018260