MMsINC Database Search


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MMsINC code: MMs02414902

Type: Ionized
Formula: C₁₁H₇NO₆-2

SMILES:

Oc1ccc(NC(=O)\C=C/C(=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C11H9NO6/c13-8-2-1-6(5-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-5,13H,(H,12,14)(H,15,16)(H,17,18)/p-2/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.46958 kcal/mol

Physical Properties
Molecular Weight: 249.178 g/mol	logS: -2.21698	SlogP: -1.9997	Reactive groups: 0

Topological Properties
Globularity: 3.32135e-08	Sterimol/B1: 2.0976	Sterimol/B2: 2.09795	Sterimol/B3: 2.89091
Sterimol/B4: 6.06004	Sterimol/L: 13.5438

Surface and Volume Properties
Accessible surface: 413.294	Positive charged surface: 170.312	Negative charged surface: 242.982	Volume: 201.25
Hydrophobic surface: 162.565	Hydrophilic surface: 250.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02414901
NCID-ZINC04900356