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MMsINC code: MMs02130754

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(CC)c1ccc(NC(=O)\C=C\C(O)=O)cc1

InChI:

InChI=1/C12H13NO4/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6292 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.46622	SlogP: 1.6646	Reactive groups: 0

Topological Properties
Globularity: 0.0130496	Sterimol/B1: 2.46126	Sterimol/B2: 2.80267	Sterimol/B3: 3.39103
Sterimol/B4: 4.29308	Sterimol/L: 17.8578

Surface and Volume Properties
Accessible surface: 476.856	Positive charged surface: 284.9	Negative charged surface: 191.956	Volume: 220.125
Hydrophobic surface: 298.474	Hydrophilic surface: 178.382

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

MMs02130755
MAYBRIDGE-ZINC00094128