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MMsINC code: MMs00848454

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C16H14N2O4/c1-21-11-4-6-15(22-2)14(8-11)18-9-17-12-7-10(16(19)20)3-5-13(12)18/h3-9H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5979 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.85306	SlogP: 1.4062	Reactive groups: 0

Topological Properties
Globularity: 0.0599325	Sterimol/B1: 2.52564	Sterimol/B2: 3.13975	Sterimol/B3: 4.05652
Sterimol/B4: 6.31952	Sterimol/L: 16.076

Surface and Volume Properties
Accessible surface: 508.697	Positive charged surface: 318.941	Negative charged surface: 189.756	Volume: 271.875
Hydrophobic surface: 382.153	Hydrophilic surface: 126.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00848453
CHEMDIV-ZINC00266897