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PUBCHEM-ZINC01534703

 MMsINC code: MMs02813855
Type: Neutral
Formula: C26H25NO3
SMILES:   OC(=O)c1ccccc1NC(=O)CCCC1CC1\C=C\c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H25NO3/c28-25(27-24-10-4-3-9-23(24)26(29)30)11-5-8-21-17-22(21)15-13-18-12-14-19-6-1-2-7-20(19)16-18/h1-4,6-7,9-10,12-16,21-22H,5,8,11,17H2,(H,27,28)(H,29,30)/b15-13+/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -8.05755  SlogP: 5.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409005  Sterimol/B1: 3.58204  Sterimol/B2: 4.03737  Sterimol/B3: 4.60746
  Sterimol/B4: 6.78036  Sterimol/L: 23.3209 
 
 Surface and Volume Properties
  Accessible surface: 747.704  Positive charged surface: 437.913  Negative charged surface: 298.72  Volume: 404.75
  Hydrophobic surface: 609.841  Hydrophilic surface: 137.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02813856
PUBCHEM-ZINC01534703