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MMsINC code: MMs01875380

Type: Ionized
Formula: C₂₃H₁₅N₂O₄-

SMILES:

Oc1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C23H16N2O4/c26-18-11-8-15(9-12-18)10-13-21-24-20-7-2-1-6-19(20)22(27)25(21)17-5-3-4-16(14-17)23(28)29/h1-14,26H,(H,28,29)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7017 kcal/mol

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

Topological Properties
Globularity: 0.0925196	Sterimol/B1: 3.8303	Sterimol/B2: 4.09446	Sterimol/B3: 4.4306
Sterimol/B4: 6.82623	Sterimol/L: 16.9785

Surface and Volume Properties
Accessible surface: 611.722	Positive charged surface: 306.973	Negative charged surface: 304.749	Volume: 355.375
Hydrophobic surface: 446.009	Hydrophilic surface: 165.713

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

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Parent related molecule:

MMs01875379
IBS-ZINC04027707