MMsINC Database Search


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MMsINC code: MMs03909414

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₅

SMILES:

Clc1ccccc1COc1ccc(N2C(=O)\C(=C\c3occc3)\C(=O)NC2=O)cc1

InChI:

InChI=1/C22H15ClN2O5/c23-19-6-2-1-4-14(19)13-30-16-9-7-15(8-10-16)25-21(27)18(20(26)24-22(25)28)12-17-5-3-11-29-17/h1-12H,13H2,(H,24,26,28)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4273 kcal/mol

Physical Properties
Molecular Weight: 422.824 g/mol	logS: -6.83311	SlogP: 4.4448	Reactive groups: 0

Topological Properties
Globularity: 0.0516877	Sterimol/B1: 2.40776	Sterimol/B2: 5.31928	Sterimol/B3: 5.74197
Sterimol/B4: 6.37924	Sterimol/L: 18.4994

Surface and Volume Properties
Accessible surface: 658.405	Positive charged surface: 324.214	Negative charged surface: 334.191	Volume: 364.25
Hydrophobic surface: 525.782	Hydrophilic surface: 132.623

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