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PUBCHEM-ZINC05500979

 MMsINC code: MMs03288525
Type: Tautomer
Formula: C26H38O5
SMILES:   OC=1C(CC=C(C)C)(C)C(=O)C(CC2C(O)(CCC2C(C)=C)C)C(=O)C=1C(=O)C
(C)C
InChI:   InChI=1/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-19,30-31H,3,10-13H2,1-2,4-8H3/t17-,18-,19+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.585 g/mol  logS: -4.87956  SlogP: 4.8976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.331824  Sterimol/B1: 3.01396  Sterimol/B2: 4.46954  Sterimol/B3: 6.86706
  Sterimol/B4: 8.72911  Sterimol/L: 13.4659 
 
 Surface and Volume Properties
  Accessible surface: 648.734  Positive charged surface: 413.385  Negative charged surface: 235.349  Volume: 436.125
  Hydrophobic surface: 445.057  Hydrophilic surface: 203.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03288523
PUBCHEM-ZINC05500979