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PUBCHEM-ZINC05980558

 MMsINC code: MMs03475875
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1CN1C(\C(=C(/O)\c2ccncc2)\C(=O)C1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)20-19(21(26)15-8-10-24-11-9-15)22(27)23(28)25(20)14-18-7-4-12-30-18/h3-13,20,26H,2,14H2,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.50152  SlogP: 4.0571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180641  Sterimol/B1: 2.79368  Sterimol/B2: 3.57508  Sterimol/B3: 4.58166
  Sterimol/B4: 8.85364  Sterimol/L: 13.4537 
 
 Surface and Volume Properties
  Accessible surface: 605.871  Positive charged surface: 390.584  Negative charged surface: 215.287  Volume: 373.5
  Hydrophobic surface: 437.11  Hydrophilic surface: 168.761
 
 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:


MMs03475873
PUBCHEM-ZINC05980558