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MMsINC code: MMs03876933

Type: Ionized
Formula: C₁₄H₁₄NO₄-

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)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1602 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.91264	SlogP: 0.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0348791	Sterimol/B1: 2.66465	Sterimol/B2: 4.10713	Sterimol/B3: 4.14533
Sterimol/B4: 4.43175	Sterimol/L: 18.3183

Surface and Volume Properties
Accessible surface: 513.068	Positive charged surface: 274.648	Negative charged surface: 238.421	Volume: 250
Hydrophobic surface: 328.585	Hydrophilic surface: 184.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03876932
PUBCHEM-ZINC06856755