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MMsINC code: MMs00560942

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

Oc1cc(ccc1O)/C(=N\c1ccccc1C(=O)C(=O)[O-])/C

InChI:

InChI=1/C16H13NO5/c1-9(10-6-7-13(18)14(19)8-10)17-12-5-3-2-4-11(12)15(20)16(21)22/h2-8,18-19H,1H3,(H,21,22)/p-1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6755 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.45308	SlogP: 1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0706186	Sterimol/B1: 2.19874	Sterimol/B2: 2.4572	Sterimol/B3: 4.54117
Sterimol/B4: 7.6219	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 497.767	Positive charged surface: 254.902	Negative charged surface: 242.866	Volume: 267.625
Hydrophobic surface: 296.934	Hydrophilic surface: 200.833

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:

MMs00560941
CHEMBLOCK-ZINC04601743