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ASINEX-ZINC04611189

MMsINC code: MMs00355912

Type: Ionized
Formula: C₁₉H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCC(=O)[O-]

InChI:

InChI=1/C19H18N2O5/c1-26-15-9-7-13(8-10-15)11-16(19(25)20-12-17(22)23)21-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2026 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.354 g/mol	logS: -4.34952	SlogP: 0.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0865336	Sterimol/B1: 2.78742	Sterimol/B2: 2.92623	Sterimol/B3: 4.90468
Sterimol/B4: 7.77446	Sterimol/L: 18.6831

Surface and Volume Properties
Accessible surface: 623.646	Positive charged surface: 368.204	Negative charged surface: 255.442	Volume: 330.5
Hydrophobic surface: 460.242	Hydrophilic surface: 163.404

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

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Parent related molecule:

MMs00355911
ASINEX-ZINC04611189