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MMsINC code: MMs00106376

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C21H17NO4/c1-14-6-10-16(11-7-14)26-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)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)=111.837 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.5809	SlogP: 4.73782	Reactive groups: 0

Topological Properties
Globularity: 0.0286998	Sterimol/B1: 3.33749	Sterimol/B2: 3.43253	Sterimol/B3: 4.03067
Sterimol/B4: 6.33486	Sterimol/L: 19.0486

Surface and Volume Properties
Accessible surface: 613.836	Positive charged surface: 353.524	Negative charged surface: 260.312	Volume: 329.875
Hydrophobic surface: 501.884	Hydrophilic surface: 111.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00106377
ASINEX-ZINC00277202