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MMsINC code: MMs00072348

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

o1c(ccc1C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1002 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.97153	SlogP: 1.16029	Reactive groups: 0

Topological Properties
Globularity: 0.0293589	Sterimol/B1: 2.89125	Sterimol/B2: 3.06556	Sterimol/B3: 4.23463
Sterimol/B4: 5.30743	Sterimol/L: 17.2325

Surface and Volume Properties
Accessible surface: 547.456	Positive charged surface: 302.026	Negative charged surface: 241.878	Volume: 288.25
Hydrophobic surface: 400.175	Hydrophilic surface: 147.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00072347
ASINEX-ZINC00085855