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MMsINC code: MMs02289189

Type: Tautomer
Formula: C₁₁H₁₁NO₅

SMILES:

Oc1cc(NC(=O)\C=C(/O)\C)ccc1C(O)=O

InChI:

InChI=1/C11H11NO5/c1-6(13)4-10(15)12-7-2-3-8(11(16)17)9(14)5-7/h2-5,13-14H,1H3,(H,12,15)(H,16,17)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2998 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.38168	SlogP: 1.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0151741	Sterimol/B1: 2.35897	Sterimol/B2: 2.68775	Sterimol/B3: 3.76071
Sterimol/B4: 3.92431	Sterimol/L: 14.8111

Surface and Volume Properties
Accessible surface: 435.521	Positive charged surface: 265.01	Negative charged surface: 170.511	Volume: 206.125
Hydrophobic surface: 221.896	Hydrophilic surface: 213.625

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02289185
NCID-ZINC01649128