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PUBCHEM-ZINC05420771

 MMsINC code: MMs03263995
Type: Neutral
Formula: C22H18N2O5
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3N)c(Nc2ccc(cc2)CCO)cc1
InChI:   InChI=1/C22H18N2O5/c23-13-5-7-15(26)19-17(13)21(28)18-14(6-8-16(27)20(18)22(19)29)24-12-3-1-11(2-4-12)9-10-25/h1-8,24-27H,9-10,23H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -4.33479  SlogP: 2.73377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14378  Sterimol/B1: 3.15462  Sterimol/B2: 4.59154  Sterimol/B3: 5.02733
  Sterimol/B4: 7.24066  Sterimol/L: 14.566 
 
 Surface and Volume Properties
  Accessible surface: 605.401  Positive charged surface: 404.848  Negative charged surface: 200.553  Volume: 350.25
  Hydrophobic surface: 368.297  Hydrophilic surface: 237.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.