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OTAVA-ZINC01783315

MMsINC code: MMs02562530

Type: Neutral
Formula: C24H27NO3
SMILES:   O(C(=O)c1ccc(NC(=O)\C=C\C=C\c2ccccc2)cc1)CCCCCC
InChI:   InChI=1/C24H27NO3/c1-2-3-4-10-19-28-24(27)21-15-17-22(18-16-21)25-23(26)14-9-8-13-20-11-6-5-7-12-20/h5-9,11-18H,2-4,10,19H2,1H3,(H,25,26)/b13-8+,14-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -7.44978  SlogP: 5.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077311  Sterimol/B1: 2.47551  Sterimol/B2: 2.88948  Sterimol/B3: 3.56522
  Sterimol/B4: 5.18998  Sterimol/L: 28.2573 
 
 Surface and Volume Properties
  Accessible surface: 762.609  Positive charged surface: 468.994  Negative charged surface: 293.616  Volume: 395.625
  Hydrophobic surface: 654.596  Hydrophilic surface: 108.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.