MMsINC Database Search


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MMsINC code: MMs00838607

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-2-25-16-10-6-5-9-15(16)20-17(22)11-13-12-7-3-4-8-14(12)21-18(13)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.364 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.20615	SlogP: 3.44597	Reactive groups: 0

Topological Properties
Globularity: 0.128176	Sterimol/B1: 2.49567	Sterimol/B2: 3.14364	Sterimol/B3: 5.72427
Sterimol/B4: 7.73625	Sterimol/L: 15.8043

Surface and Volume Properties
Accessible surface: 608.772	Positive charged surface: 377.234	Negative charged surface: 227.437	Volume: 316.875
Hydrophobic surface: 440.693	Hydrophilic surface: 168.079

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

MMs00838608
CHEMDIV-ZINC00201560