MMsINC Database Search


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MMsINC code: MMs00070668

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-22-14-9-7-12(8-10-14)11-15(17(20)21)18-16(19)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)(H,20,21)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8993 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.17695	SlogP: 1.216	Reactive groups: 0

Topological Properties
Globularity: 0.0238234	Sterimol/B1: 2.55678	Sterimol/B2: 3.84948	Sterimol/B3: 4.40784
Sterimol/B4: 4.45223	Sterimol/L: 18.6563

Surface and Volume Properties
Accessible surface: 547.594	Positive charged surface: 300.172	Negative charged surface: 247.422	Volume: 282
Hydrophobic surface: 432.415	Hydrophilic surface: 115.179

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:

MMs00070667
ASINEX-ZINC00078544