MMsINC Database Search


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MMsINC code: MMs00633941

Type: Ionized
Formula: C₁₇H₁₆NO₆-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C17H17NO6/c1-22-14-7-11(8-15(9-14)23-2)17(21)18-12-3-5-13(6-4-12)24-10-16(19)20/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2697 kcal/mol

Physical Properties
Molecular Weight: 330.316 g/mol	logS: -3.7623	SlogP: 1.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0188917	Sterimol/B1: 2.32303	Sterimol/B2: 2.41568	Sterimol/B3: 3.41645
Sterimol/B4: 7.38662	Sterimol/L: 19.1527

Surface and Volume Properties
Accessible surface: 596.516	Positive charged surface: 380.867	Negative charged surface: 215.649	Volume: 300.875
Hydrophobic surface: 433.7	Hydrophilic surface: 162.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00633940
CHEMBRIDGE-ZINC00614007