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ASINEX-ZINC04976738

MMsINC code: MMs00420352

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C17H16N2O5/c1-11(17(22)23)18-15(20)13(10-12-6-3-2-4-7-12)19-16(21)14-8-5-9-24-14/h2-11H,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1/b13-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -4.37792	SlogP: 0.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0842812	Sterimol/B1: 2.39064	Sterimol/B2: 3.06989	Sterimol/B3: 4.61452
Sterimol/B4: 8.28208	Sterimol/L: 16.0146

Surface and Volume Properties
Accessible surface: 561.355	Positive charged surface: 289.903	Negative charged surface: 271.452	Volume: 303.25
Hydrophobic surface: 402.37	Hydrophilic surface: 158.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00420351
ASINEX-ZINC04976738