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PUBCHEM-ZINC06050350

 MMsINC code: MMs03514955
Type: Neutral
Formula: C26H26O3
SMILES:   Oc1c2c(cccc2)c(cc1)C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O
InChI:   InChI=1/C26H26O3/c1-6-17-13-14-25(4)23(28)15(2)16(3)24(29)26(25,5)22(17)20-11-12-21(27)19-10-8-7-9-18(19)20/h6-13,22,27H,1,14H2,2-5H3/t22-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.491 g/mol  logS: -5.74746  SlogP: 5.6459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250356  Sterimol/B1: 3.55506  Sterimol/B2: 4.24606  Sterimol/B3: 5.23318
  Sterimol/B4: 8.18499  Sterimol/L: 13.8722 
 
 Surface and Volume Properties
  Accessible surface: 596.692  Positive charged surface: 347.144  Negative charged surface: 244.836  Volume: 383.875
  Hydrophobic surface: 451.086  Hydrophilic surface: 145.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.