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MMsINC code: MMs00258277

Type: Ionized
Formula: C₁₅H₁₅N₂O₆-

SMILES:

O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C15H16N2O6/c1-9(18)17-11(15(21)16-5-4-14(19)20)6-10-2-3-12-13(7-10)23-8-22-12/h2-3,6-7H,4-5,8H2,1H3,(H,16,21)(H,17,18)(H,19,20)/p-1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9377 kcal/mol

Physical Properties
Molecular Weight: 319.293 g/mol	logS: -2.37562	SlogP: -0.8515	Reactive groups: 0

Topological Properties
Globularity: 0.107682	Sterimol/B1: 2.94983	Sterimol/B2: 3.46053	Sterimol/B3: 4.0118
Sterimol/B4: 8.08299	Sterimol/L: 14.8691

Surface and Volume Properties
Accessible surface: 538.761	Positive charged surface: 330.748	Negative charged surface: 208.013	Volume: 282.875
Hydrophobic surface: 307.365	Hydrophilic surface: 231.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00258276
ASINEX-ZINC01811703