MMsINC Database Search


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MMsINC code: MMs00061103

Type: Ionized
Formula: C₁₆H₁₄NO₇-

SMILES:

O1c2cc(ccc2OC1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H15NO7/c1-8(18)13-14(9-2-3-10-11(6-9)24-7-23-10)17(5-4-12(19)20)16(22)15(13)21/h2-3,6,13-14H,4-5,7H2,1H3,(H,19,20)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2767 kcal/mol

Physical Properties
Molecular Weight: 332.288 g/mol	logS: -2.09371	SlogP: -0.6916	Reactive groups: 0

Topological Properties
Globularity: 0.185689	Sterimol/B1: 2.23736	Sterimol/B2: 3.50341	Sterimol/B3: 4.50671
Sterimol/B4: 9.09526	Sterimol/L: 13.3541

Surface and Volume Properties
Accessible surface: 532.974	Positive charged surface: 284.47	Negative charged surface: 248.505	Volume: 285.125
Hydrophobic surface: 276.5	Hydrophilic surface: 256.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00061098
ASINEX-ZINC00034873