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MMsINC code: MMs02429366

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1cc(ccc1)\C=C(\NC(=O)C)/C(O)=O

InChI:

InChI=1/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-4-3-5-10(6-9)17-2/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3415 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.15596	SlogP: 1.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0385148	Sterimol/B1: 2.23543	Sterimol/B2: 2.46019	Sterimol/B3: 3.30879
Sterimol/B4: 7.87217	Sterimol/L: 12.6049

Surface and Volume Properties
Accessible surface: 442.776	Positive charged surface: 279.771	Negative charged surface: 163.005	Volume: 218.625
Hydrophobic surface: 308.338	Hydrophilic surface: 134.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02429367
NCID-ZINC05023726