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MMsINC code: MMs00003811

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3591 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.72294	SlogP: 3.35637	Reactive groups: 0

Topological Properties
Globularity: 0.10001	Sterimol/B1: 3.47253	Sterimol/B2: 3.92173	Sterimol/B3: 5.54261
Sterimol/B4: 7.11618	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 597.832	Positive charged surface: 345.788	Negative charged surface: 249.45	Volume: 318.375
Hydrophobic surface: 423.218	Hydrophilic surface: 174.614

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

MMs00003812
ACROSORGANICS-ZINC00080832