MMsINC Database Search


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MMsINC code: MMs00061113

Type: Ionized
Formula: C₁₆H₁₄NO₇-

SMILES:

O1c2cc(ccc2OC1)C\1N(CCC(=O)[O-])C(=O)C(=O)/C/1=C(\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/h2-3,6,14,18H,4-5,7H2,1H3,(H,19,20)/p-1/b13-8+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4561 kcal/mol

Physical Properties
Molecular Weight: 332.288 g/mol	logS: -2.19537	SlogP: -0.0648	Reactive groups: 1

Topological Properties
Globularity: 0.211955	Sterimol/B1: 2.16715	Sterimol/B2: 2.95031	Sterimol/B3: 4.76938
Sterimol/B4: 10.2392	Sterimol/L: 12.8174

Surface and Volume Properties
Accessible surface: 529.47	Positive charged surface: 285.313	Negative charged surface: 244.156	Volume: 283.5
Hydrophobic surface: 276.192	Hydrophilic surface: 253.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00061106
ASINEX-ZINC00034874