MMsINC Database Search


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MMsINC code: MMs00121641

Type: Ionized
Formula: C₁₆H₈NO₅-

SMILES:

O=C1CC(=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/h1-6H,7H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2186 kcal/mol

Physical Properties
Molecular Weight: 294.242 g/mol	logS: -3.87662	SlogP: 0.4503	Reactive groups: 0

Topological Properties
Globularity: 0.027435	Sterimol/B1: 2.70235	Sterimol/B2: 3.09914	Sterimol/B3: 4.17828
Sterimol/B4: 6.35356	Sterimol/L: 14.6381

Surface and Volume Properties
Accessible surface: 482.296	Positive charged surface: 201.283	Negative charged surface: 275.881	Volume: 249.875
Hydrophobic surface: 261.793	Hydrophilic surface: 220.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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