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PUBCHEM-ZINC05963581

 MMsINC code: MMs03463961
Type: Neutral
Formula: C26H28O3
SMILES:   OC(c1cc2c(cc1)C(CCC2(C)C)(C)C)c1cc2c(cc(cc2)C(O)=O)cc1
InChI:   InChI=1/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.507 g/mol  logS: -8.7082  SlogP: 6.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139665  Sterimol/B1: 2.65395  Sterimol/B2: 3.87632  Sterimol/B3: 5.6382
  Sterimol/B4: 7.14341  Sterimol/L: 17.2994 
 
 Surface and Volume Properties
  Accessible surface: 643.495  Positive charged surface: 378.191  Negative charged surface: 255.831  Volume: 392
  Hydrophobic surface: 441.572  Hydrophilic surface: 201.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03463962
PUBCHEM-ZINC05963581