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MMsINC code: MMs03329695

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

Oc1ccc(cc1)CC(NC(=O)\C=C(\O)/C)C(=O)[O-]

InChI:

InChI=1/C13H15NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-6,11,15-16H,7H2,1H3,(H,14,17)(H,18,19)/p-1/b8-6+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2194 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -1.67408	SlogP: -0.36883	Reactive groups: 0

Topological Properties
Globularity: 0.191573	Sterimol/B1: 2.29435	Sterimol/B2: 4.18722	Sterimol/B3: 4.8563
Sterimol/B4: 7.41845	Sterimol/L: 11.5356

Surface and Volume Properties
Accessible surface: 477.761	Positive charged surface: 261.057	Negative charged surface: 216.704	Volume: 240.5
Hydrophobic surface: 276.413	Hydrophilic surface: 201.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03329687
PUBCHEM-ZINC05631706