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MMsINC code: MMs03302852

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCC(O)=O

InChI:

InChI=1/C16H12N2O4/c19-13(20)8-17-16(22)11-6-3-5-10-14(11)18-12-7-2-1-4-9(12)15(10)21/h1-7H,8H2,(H,17,22)(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5996 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.60012	SlogP: 1.908	Reactive groups: 0

Topological Properties
Globularity: 0.00480618	Sterimol/B1: 2.30437	Sterimol/B2: 2.44542	Sterimol/B3: 3.54876
Sterimol/B4: 7.15182	Sterimol/L: 16.3966

Surface and Volume Properties
Accessible surface: 507.998	Positive charged surface: 284.943	Negative charged surface: 211.984	Volume: 260.75
Hydrophobic surface: 307.495	Hydrophilic surface: 200.503

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs03302853
PUBCHEM-ZINC05543683