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ENAMINE-ZINC03507697

 MMsINC code: MMs01480814
Type: Neutral
Formula: C24H21NO5
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C24H21NO5/c1-29-13-5-12-25-22(26)20-11-10-17(14-21(20)23(25)27)24(28)30-15-18-8-4-7-16-6-2-3-9-19(16)18/h2-4,6-11,14H,5,12-13,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -6.30665  SlogP: 4.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015018  Sterimol/B1: 2.50267  Sterimol/B2: 4.23598  Sterimol/B3: 4.54676
  Sterimol/B4: 5.30591  Sterimol/L: 23.526 
 
 Surface and Volume Properties
  Accessible surface: 700.409  Positive charged surface: 423.247  Negative charged surface: 267.084  Volume: 383.375
  Hydrophobic surface: 572.933  Hydrophilic surface: 127.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.