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MMsINC code: MMs02350253

Type: Tautomer
Formula: C₁₂H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C12H11NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-6,16H,1H3,(H,13,14)(H,17,18)/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0776 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.03895	SlogP: 1.1741	Reactive groups: 1

Topological Properties
Globularity: 0.0181853	Sterimol/B1: 2.78474	Sterimol/B2: 2.87466	Sterimol/B3: 3.50171
Sterimol/B4: 4.62862	Sterimol/L: 14.9988

Surface and Volume Properties
Accessible surface: 462.706	Positive charged surface: 260.136	Negative charged surface: 202.571	Volume: 219.125
Hydrophobic surface: 256.597	Hydrophilic surface: 206.109

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02350252
NCID-ZINC01726539