MMsINC Database Search


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MMsINC code: MMs00191453

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NC(=O)c2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C22H17ClN2O4/c1-27-19-8-6-13(11-20(19)28-2)21(26)24-16-5-3-4-14(10-16)22-25-17-12-15(23)7-9-18(17)29-22/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.509 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -7.50559	SlogP: 5.4177	Reactive groups: 0

Topological Properties
Globularity: 0.0271667	Sterimol/B1: 2.4607	Sterimol/B2: 4.8273	Sterimol/B3: 5.98127
Sterimol/B4: 6.46851	Sterimol/L: 21.2172

Surface and Volume Properties
Accessible surface: 681.286	Positive charged surface: 406.371	Negative charged surface: 274.915	Volume: 367.5
Hydrophobic surface: 585.561	Hydrophilic surface: 95.725

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.