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ENAMINE-ZINC04550196

 MMsINC code: MMs01547171
Type: Neutral
Formula: C26H23NO4
SMILES:   O1CCC(OC(=O)c2c3CC(C\C(\c3nc3c2cccc3)=C\c2ccccc2)C)C1=O
InChI:   InChI=1/C26H23NO4/c1-16-13-18(15-17-7-3-2-4-8-17)24-20(14-16)23(19-9-5-6-10-21(19)27-24)26(29)31-22-11-12-30-25(22)28/h2-10,15-16,22H,11-14H2,1H3/b18-15+/t16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -6.61995  SlogP: 4.82997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521363  Sterimol/B1: 1.969  Sterimol/B2: 2.57645  Sterimol/B3: 4.71059
  Sterimol/B4: 10.8388  Sterimol/L: 18.0052 
 
 Surface and Volume Properties
  Accessible surface: 673.275  Positive charged surface: 410.948  Negative charged surface: 257.478  Volume: 395.125
  Hydrophobic surface: 558.46  Hydrophilic surface: 114.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.