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MMsINC code: MMs00838678

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-25-13-6-4-5-12(9-13)11-20-17(22)10-15-14-7-2-3-8-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1026 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.82298	SlogP: 2.99997	Reactive groups: 0

Topological Properties
Globularity: 0.0274044	Sterimol/B1: 2.75773	Sterimol/B2: 3.73058	Sterimol/B3: 5.24075
Sterimol/B4: 6.17487	Sterimol/L: 17.9778

Surface and Volume Properties
Accessible surface: 608.692	Positive charged surface: 387.407	Negative charged surface: 217.464	Volume: 318
Hydrophobic surface: 442.465	Hydrophilic surface: 166.227

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

MMs00838679
CHEMDIV-ZINC00201639