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PUBCHEM-ZINC05500976

 MMsINC code: MMs03288516
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)=191.46 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: 0.316689  Sterimol/B1: 3.84432  Sterimol/B2: 4.71086  Sterimol/B3: 5.59136
  Sterimol/B4: 10.4432  Sterimol/L: 13.5668 
 
 Surface and Volume Properties
  Accessible surface: 681.733  Positive charged surface: 433.993  Negative charged surface: 247.74  Volume: 438.25
  Hydrophobic surface: 462.995  Hydrophilic surface: 218.738
 
 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:


MMs03288514
PUBCHEM-ZINC05500976