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PUBCHEM-ZINC05882595

 MMsINC code: MMs03427106
Type: Tautomer
Formula: C23H29NO3
SMILES:   O=C1C(C(CCC=C(C)C)C)C(=O)C(NC(C)c2ccccc2)=C(C)C1=O
InChI:   InChI=1/C23H29NO3/c1-14(2)10-9-11-15(3)19-22(26)20(16(4)21(25)23(19)27)24-17(5)18-12-7-6-8-13-18/h6-8,10,12-13,15,17,19,24H,9,11H2,1-5H3/t15-,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -6.15179  SlogP: 4.4263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0979948  Sterimol/B1: 2.14986  Sterimol/B2: 2.89945  Sterimol/B3: 6.13494
  Sterimol/B4: 8.69289  Sterimol/L: 17.6432 
 
 Surface and Volume Properties
  Accessible surface: 661.805  Positive charged surface: 392.001  Negative charged surface: 269.803  Volume: 379.875
  Hydrophobic surface: 523.146  Hydrophilic surface: 138.659
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03427104
PUBCHEM-ZINC05882595