MMsINC Database Search


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MMsINC code: MMs00121640

Type: Tautomer
Formula: C₁₆H₉NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6115 kcal/mol

Physical Properties
Molecular Weight: 295.25 g/mol	logS: -3.5828	SlogP: 2.2677	Reactive groups: 1

Topological Properties
Globularity: 0.00768217	Sterimol/B1: 2.54948	Sterimol/B2: 2.56686	Sterimol/B3: 4.44789
Sterimol/B4: 6.49329	Sterimol/L: 14.8728

Surface and Volume Properties
Accessible surface: 483.851	Positive charged surface: 241.171	Negative charged surface: 237.278	Volume: 252.375
Hydrophobic surface: 255.32	Hydrophilic surface: 228.531

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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