MMsINC Database Search


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MMsINC code: MMs00650149

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C22H17NO4/c24-20(16-7-3-1-4-8-16)15-27-22(26)18-11-13-19(14-12-18)23-21(25)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.533 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.83585	SlogP: 3.9786	Reactive groups: 0

Topological Properties
Globularity: 0.00636722	Sterimol/B1: 2.66091	Sterimol/B2: 2.71959	Sterimol/B3: 3.92479
Sterimol/B4: 4.20877	Sterimol/L: 23.04

Surface and Volume Properties
Accessible surface: 642.865	Positive charged surface: 338.5	Negative charged surface: 304.365	Volume: 344.5
Hydrophobic surface: 532.256	Hydrophilic surface: 110.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.