MMsINC Database Search


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MMsINC code: MMs01903415

Type: Tautomer
Formula: C₂₅H₁₉NO₄

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(C1=O)c1ccc(cc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C25H19NO4/c1-16(27)17-12-14-20(15-13-17)26-22(18-8-4-2-5-9-18)21(24(29)25(26)30)23(28)19-10-6-3-7-11-19/h2-15,22,28H,1H3/b23-21-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.591 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -5.99873	SlogP: 4.611	Reactive groups: 1

Topological Properties
Globularity: 0.156418	Sterimol/B1: 2.74805	Sterimol/B2: 3.86552	Sterimol/B3: 6.13365
Sterimol/B4: 8.07633	Sterimol/L: 15.7978

Surface and Volume Properties
Accessible surface: 612.533	Positive charged surface: 331.083	Negative charged surface: 281.45	Volume: 374.375
Hydrophobic surface: 459.251	Hydrophilic surface: 153.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01903412
IBS-ZINC04870608