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MMsINC code: MMs00158495

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(C1=O)c1cccnc1)c1cc(O)ccc1

InChI:

InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,20,26,28H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.418 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.54029	SlogP: 3.97402	Reactive groups: 1

Topological Properties
Globularity: 0.215063	Sterimol/B1: 2.80286	Sterimol/B2: 3.78908	Sterimol/B3: 6.67509
Sterimol/B4: 7.08997	Sterimol/L: 15.7896

Surface and Volume Properties
Accessible surface: 628.675	Positive charged surface: 369.066	Negative charged surface: 259.609	Volume: 358.875
Hydrophobic surface: 457.682	Hydrophilic surface: 170.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00158494
ASINEX-ZINC00778890