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MMsINC code: MMs03090150

Type: Tautomer
Formula: C₁₀H₉NO₅

SMILES:

Oc1cc(C(=O)\C=C(\O)/C(O)=O)c(N)cc1

InChI:

InChI=1/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,11H2,(H,15,16)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9264 kcal/mol

Physical Properties
Molecular Weight: 223.184 g/mol	logS: -1.22446	SlogP: 0.6836	Reactive groups: 1

Topological Properties
Globularity: 0.0323985	Sterimol/B1: 2.61839	Sterimol/B2: 3.1076	Sterimol/B3: 4.15305
Sterimol/B4: 4.63955	Sterimol/L: 11.9591

Surface and Volume Properties
Accessible surface: 406.569	Positive charged surface: 234.574	Negative charged surface: 171.995	Volume: 188.625
Hydrophobic surface: 152.837	Hydrophilic surface: 253.732

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs03090148
PUBCHEM-ZINC04096861