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MMsINC code: MMs03329516

Type: Tautomer
Formula: C₁₂H₁₃NO₄

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)\C=C(\O)/C

InChI:

InChI=1/C12H13NO4/c1-8(14)6-11(15)13-7-9-2-4-10(5-3-9)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7153 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.68767	SlogP: 1.7292	Reactive groups: 0

Topological Properties
Globularity: 0.0614979	Sterimol/B1: 2.87682	Sterimol/B2: 3.26471	Sterimol/B3: 3.37281
Sterimol/B4: 4.392	Sterimol/L: 15.5758

Surface and Volume Properties
Accessible surface: 463.88	Positive charged surface: 271.604	Negative charged surface: 192.276	Volume: 216.875
Hydrophobic surface: 273.612	Hydrophilic surface: 190.268

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03329512
PUBCHEM-ZINC05631648