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MMsINC code: MMs00395984

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

o1cccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-24-12-6-4-11(5-7-12)9-13(16(22)18-10-15(20)21)19-17(23)14-3-2-8-25-14/h2-9H,10H2,1H3,(H,18,22)(H,19,23)(H,20,21)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1327 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.10109	SlogP: -0.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0927659	Sterimol/B1: 3.4092	Sterimol/B2: 4.27478	Sterimol/B3: 4.75407
Sterimol/B4: 8.28311	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 608.379	Positive charged surface: 340.237	Negative charged surface: 268.142	Volume: 309.375
Hydrophobic surface: 429.081	Hydrophilic surface: 179.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00395983
ASINEX-ZINC04891595