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PUBCHEM-ZINC06565721

 MMsINC code: MMs03800741
Type: Tautomer
Formula: C23H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\Cc2ccccc2)/CCCC1=O
InChI:   InChI=1/C23H24N2O4/c26-18-9-4-8-16(24-14-15-6-2-1-3-7-15)22(18)20(28)13-12-17-23-19(27)10-5-11-21(23)29-25-17/h1-3,6-7,22H,4-5,8-14H2/b24-16-/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.55414  SlogP: 3.97204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0918326  Sterimol/B1: 2.5746  Sterimol/B2: 3.47241  Sterimol/B3: 4.4384
  Sterimol/B4: 9.861  Sterimol/L: 16.8022 
 
 Surface and Volume Properties
  Accessible surface: 652.999  Positive charged surface: 393.252  Negative charged surface: 259.747  Volume: 370.125
  Hydrophobic surface: 544.373  Hydrophilic surface: 108.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03800739
PUBCHEM-ZINC06565721