MMsINC Database Search


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MMsINC code: MMs00069875

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4346 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.39769	SlogP: 2.18657	Reactive groups: 0

Topological Properties
Globularity: 0.154921	Sterimol/B1: 2.68323	Sterimol/B2: 4.55091	Sterimol/B3: 5.30547
Sterimol/B4: 6.63358	Sterimol/L: 14.0802

Surface and Volume Properties
Accessible surface: 530.357	Positive charged surface: 278.801	Negative charged surface: 247.663	Volume: 270.625
Hydrophobic surface: 363.136	Hydrophilic surface: 167.221

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00069876
ASINEX-ZINC00075070