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MMsINC code: MMs01244721

Type: Ionized
Formula: C₂₄H₁₈NO₄-

SMILES:

O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C24H19NO4/c1-15-3-12-22-20(13-15)21(25-18-8-4-17(5-9-18)24(26)27)14-23(29-22)16-6-10-19(28-2)11-7-16/h3-14H,1-2H3,(H,26,27)/p-1/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5491 kcal/mol

Physical Properties
Molecular Weight: 384.411 g/mol	logS: -7.22127	SlogP: 3.92142	Reactive groups: 0

Topological Properties
Globularity: 0.063966	Sterimol/B1: 3.36978	Sterimol/B2: 3.79897	Sterimol/B3: 3.96737
Sterimol/B4: 10.7184	Sterimol/L: 17.3756

Surface and Volume Properties
Accessible surface: 672.776	Positive charged surface: 395.964	Negative charged surface: 276.812	Volume: 368.625
Hydrophobic surface: 565.433	Hydrophilic surface: 107.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01244720
ENAMINE-ZINC01805884