MMsINC Database Search


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MMsINC code: MMs01898893

Type: Ionized
Formula: C₁₆H₁₄NO₆-

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C16H15NO6/c1-22-11-5-9(6-12(8-11)23-2)15(19)17-14-4-3-10(18)7-13(14)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9169 kcal/mol

Physical Properties
Molecular Weight: 316.289 g/mol	logS: -3.32353	SlogP: 1.0252	Reactive groups: 0

Topological Properties
Globularity: 0.0195783	Sterimol/B1: 2.39037	Sterimol/B2: 2.42056	Sterimol/B3: 3.25324
Sterimol/B4: 7.38442	Sterimol/L: 16.2592

Surface and Volume Properties
Accessible surface: 548.498	Positive charged surface: 345.777	Negative charged surface: 202.721	Volume: 283.375
Hydrophobic surface: 373.537	Hydrophilic surface: 174.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01898892
IBS-ZINC04822874