MMsINC Database Search


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MMsINC code: MMs00102521

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO5/c1-22-14-8-7-11(9-15(14)23-2)10-16(19)18-13-6-4-3-5-12(13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5762 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.74695	SlogP: 1.24847	Reactive groups: 0

Topological Properties
Globularity: 0.100039	Sterimol/B1: 2.934	Sterimol/B2: 3.51304	Sterimol/B3: 4.61491
Sterimol/B4: 6.36201	Sterimol/L: 16.8109

Surface and Volume Properties
Accessible surface: 566.984	Positive charged surface: 367.728	Negative charged surface: 199.256	Volume: 294.375
Hydrophobic surface: 444.686	Hydrophilic surface: 122.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00102520
ASINEX-ZINC00264124