MMsINC Database Search


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MMsINC code: MMs00942736

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H17ClN2O4/c1-27-17-7-9-18(10-8-17)28-13-21(26)24-16-5-2-14(3-6-16)22-25-19-12-15(23)4-11-20(19)29-22/h2-12H,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.557 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -7.53203	SlogP: 5.1743	Reactive groups: 0

Topological Properties
Globularity: 0.00652342	Sterimol/B1: 2.49518	Sterimol/B2: 3.15406	Sterimol/B3: 3.89535
Sterimol/B4: 4.82154	Sterimol/L: 24.9244

Surface and Volume Properties
Accessible surface: 703.268	Positive charged surface: 402.672	Negative charged surface: 300.596	Volume: 366
Hydrophobic surface: 598.587	Hydrophilic surface: 104.681

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.