MMsINC Database Search


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MMsINC code: MMs00112811

Type: Ionized
Formula: C₁₇H₁₂N₂O₆-2

SMILES:

O=C([O-])c1cc(cc(NC(=O)\C=C(\O)/c2ccc(N)cc2)c1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-8,20H,18H2,(H,19,21)(H,22,23)(H,24,25)/p-2/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8682 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -3.71535	SlogP: -0.4666	Reactive groups: 0

Topological Properties
Globularity: 0.0464045	Sterimol/B1: 2.73835	Sterimol/B2: 3.68415	Sterimol/B3: 4.69797
Sterimol/B4: 6.40539	Sterimol/L: 16.0755

Surface and Volume Properties
Accessible surface: 567.311	Positive charged surface: 271.725	Negative charged surface: 295.586	Volume: 296.625
Hydrophobic surface: 244.613	Hydrophilic surface: 322.698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00112804
ASINEX-ZINC00298399