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MMsINC code: MMs01751252

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1c2c(cc(NC(=O)C)cc2)CN(C1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H16N2O4/c1-11(20)18-14-5-6-16-13(7-14)9-19(10-23-16)15-4-2-3-12(8-15)17(21)22/h2-8H,9-10H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.644 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.16376	SlogP: 2.9661	Reactive groups: 0

Topological Properties
Globularity: 0.0193156	Sterimol/B1: 2.14335	Sterimol/B2: 3.69249	Sterimol/B3: 3.7592
Sterimol/B4: 5.74059	Sterimol/L: 18.7113

Surface and Volume Properties
Accessible surface: 544.048	Positive charged surface: 328.816	Negative charged surface: 215.232	Volume: 287.125
Hydrophobic surface: 367.432	Hydrophilic surface: 176.616

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01751253
IBS-ZINC00542261