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MMsINC code: MMs03876932

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C14H15NO4/c1-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10(2)16/h3-7,9H,1,8H2,2H3,(H,15,16)(H,17,18)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3506 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.65219	SlogP: 1.813	Reactive groups: 0

Topological Properties
Globularity: 0.0348675	Sterimol/B1: 2.63697	Sterimol/B2: 3.09445	Sterimol/B3: 3.9619
Sterimol/B4: 5.32139	Sterimol/L: 17.4145

Surface and Volume Properties
Accessible surface: 506.568	Positive charged surface: 296.2	Negative charged surface: 210.367	Volume: 249.875
Hydrophobic surface: 323.664	Hydrophilic surface: 182.904

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

MMs03876933
PUBCHEM-ZINC06856755