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MMsINC code: MMs01895929

Type: Ionized
Formula: C₂₃H₁₅N₂O₄-

SMILES:

Oc1ccccc1\C=C\C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C23H16N2O4/c26-20-8-4-1-5-15(20)11-14-21-24-19-7-3-2-6-18(19)22(27)25(21)17-12-9-16(10-13-17)23(28)29/h1-14,26H,(H,28,29)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1495 kcal/mol

Physical Properties
Molecular Weight: 383.383 g/mol	logS: -6.05094	SlogP: 3.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0333885	Sterimol/B1: 3.04193	Sterimol/B2: 3.14527	Sterimol/B3: 5.0738
Sterimol/B4: 9.24435	Sterimol/L: 16.3951

Surface and Volume Properties
Accessible surface: 626.417	Positive charged surface: 312.402	Negative charged surface: 314.015	Volume: 355
Hydrophobic surface: 456.552	Hydrophilic surface: 169.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01895928
IBS-ZINC04812341