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PUBCHEM-ZINC06294277

 MMsINC code: MMs03662068
Type: Tautomer
Formula: C24H22N2O5
SMILES:   o1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(OCCC)ccc1
InChI:   InChI=1/C24H22N2O5/c1-2-11-30-18-8-3-7-17(13-18)22(27)20-21(19-9-5-12-31-19)26(24(29)23(20)28)15-16-6-4-10-25-14-16/h3-10,12-14,21,28H,2,11,15H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.70329  SlogP: 4.6038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112826  Sterimol/B1: 4.06507  Sterimol/B2: 5.39643  Sterimol/B3: 6.20435
  Sterimol/B4: 7.68193  Sterimol/L: 18.0566 
 
 Surface and Volume Properties
  Accessible surface: 707.076  Positive charged surface: 432.616  Negative charged surface: 274.459  Volume: 398
  Hydrophobic surface: 544.376  Hydrophilic surface: 162.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03662067
PUBCHEM-ZINC06294277