MMsINC Database Search


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MMsINC code: MMs00121642

Type: Ionized
Formula: C₁₆H₈NO₅-

SMILES:

OC1=CC(=O)c2nc(cc(c2C1=O)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H9NO5/c18-11-7-12(19)15(20)13-9(16(21)22)6-10(17-14(11)13)8-4-2-1-3-5-8/h1-7,19H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9995 kcal/mol

Physical Properties
Molecular Weight: 294.242 g/mol	logS: -3.84325	SlogP: 0.933	Reactive groups: 1

Topological Properties
Globularity: 0.0213413	Sterimol/B1: 2.59534	Sterimol/B2: 3.02618	Sterimol/B3: 4.21805
Sterimol/B4: 6.16317	Sterimol/L: 14.9554

Surface and Volume Properties
Accessible surface: 485.622	Positive charged surface: 210.482	Negative charged surface: 270.051	Volume: 251.875
Hydrophobic surface: 261.479	Hydrophilic surface: 224.143

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:

MMs00121639
ASINEX-ZINC00344734