MMsINC Database Search


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MMsINC code: MMs00119582

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O=C(CCC(=O)Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-15(12-4-2-1-3-5-12)10-11-16(20)18-14-8-6-13(7-9-14)17(21)22/h1-9H,10-11H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9986 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.67991	SlogP: 1.6517	Reactive groups: 0

Topological Properties
Globularity: 0.00377022	Sterimol/B1: 2.36516	Sterimol/B2: 2.39044	Sterimol/B3: 3.3811
Sterimol/B4: 4.7761	Sterimol/L: 19.4868

Surface and Volume Properties
Accessible surface: 556.531	Positive charged surface: 281.141	Negative charged surface: 275.39	Volume: 280.75
Hydrophobic surface: 388.945	Hydrophilic surface: 167.586

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

search links for this molecule:

Parent related molecule:

MMs00119581
ASINEX-ZINC00330930