MMsINC Database Search


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MMsINC code: MMs01316581

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1

InChI:

InChI=1/C22H18ClNO4/c23-17-10-12-18(13-11-17)24-21(25)15-28-22(26)19-8-4-5-9-20(19)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.47 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.31561	SlogP: 4.9809	Reactive groups: 0

Topological Properties
Globularity: 0.029672	Sterimol/B1: 2.50289	Sterimol/B2: 3.6068	Sterimol/B3: 3.73528
Sterimol/B4: 10.1461	Sterimol/L: 20.0567

Surface and Volume Properties
Accessible surface: 695.036	Positive charged surface: 366.896	Negative charged surface: 328.14	Volume: 364.875
Hydrophobic surface: 612.471	Hydrophilic surface: 82.565

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.