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PUBCHEM-ZINC03871503

 MMsINC code: MMs03080494
Type: Neutral
Formula: C26H37NO2
SMILES:   Oc1ccc(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)cc1
InChI:   InChI=1/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -9.00276  SlogP: 7.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539103  Sterimol/B1: 2.13829  Sterimol/B2: 3.96151  Sterimol/B3: 7.30162
  Sterimol/B4: 7.52473  Sterimol/L: 26.0692 
 
 Surface and Volume Properties
  Accessible surface: 843.089  Positive charged surface: 600.615  Negative charged surface: 242.473  Volume: 440.25
  Hydrophobic surface: 632.192  Hydrophilic surface: 210.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.