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PUBCHEM-ZINC03935792

 MMsINC code: MMs03084843
Type: Tautomer
Formula: C26H38O4
SMILES:   OC=1C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)C=1C(=O)CC(C)C
InChI:   InChI=1/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,30H,10,13-15H2,1-8H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -6.54756  SlogP: 6.237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.279051  Sterimol/B1: 3.78826  Sterimol/B2: 4.23124  Sterimol/B3: 6.74465
  Sterimol/B4: 10.2346  Sterimol/L: 15.7705 
 
 Surface and Volume Properties
  Accessible surface: 736.607  Positive charged surface: 479.784  Negative charged surface: 256.823  Volume: 443.125
  Hydrophobic surface: 592.407  Hydrophilic surface: 144.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03084842
PUBCHEM-ZINC03935792