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MMsINC code: MMs00620211

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C)c1cc(NC(=O)c2ccccc2-c2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C21H17NO4/c1-26-15-8-6-7-14(13-15)22-20(23)18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.027 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.80103	SlogP: 4.3127	Reactive groups: 0

Topological Properties
Globularity: 0.147353	Sterimol/B1: 2.66193	Sterimol/B2: 4.79111	Sterimol/B3: 6.28465
Sterimol/B4: 7.02567	Sterimol/L: 14.5551

Surface and Volume Properties
Accessible surface: 582.395	Positive charged surface: 364.37	Negative charged surface: 216.128	Volume: 326.625
Hydrophobic surface: 491.626	Hydrophilic surface: 90.769

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

MMs00620212
CHEMBRIDGE-ZINC00454693