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NCID-ZINC05757755

 MMsINC code: MMs02494187
Type: Neutral
Formula: C26H30O4
SMILES:   O(C)c1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1C1C=C(CCC1C(C)C)C
InChI:   InChI=1/C26H30O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,11,13-16,19-20,28-29H,10,12H2,1-4H3/b13-11+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.522 g/mol  logS: -6.95611  SlogP: 6.0984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133987  Sterimol/B1: 2.12429  Sterimol/B2: 2.20527  Sterimol/B3: 6.62084
  Sterimol/B4: 9.65873  Sterimol/L: 17.4475 
 
 Surface and Volume Properties
  Accessible surface: 705.532  Positive charged surface: 459.316  Negative charged surface: 246.216  Volume: 413.5
  Hydrophobic surface: 571.347  Hydrophilic surface: 134.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.