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MMsINC code: MMs00641264

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1c2ncc(C(OCC)=O)c(Nc3cc4OCCOc4cc3)c2ccc1

InChI:

InChI=1/C20H17ClN2O4/c1-2-25-20(24)14-11-22-19-13(4-3-5-15(19)21)18(14)23-12-6-7-16-17(10-12)27-9-8-26-16/h3-7,10-11H,2,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.703 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.28657	SlogP: 4.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0979551	Sterimol/B1: 2.54158	Sterimol/B2: 3.91818	Sterimol/B3: 3.98269
Sterimol/B4: 12.0644	Sterimol/L: 14.513

Surface and Volume Properties
Accessible surface: 626.36	Positive charged surface: 413.877	Negative charged surface: 209.902	Volume: 341.125
Hydrophobic surface: 532.617	Hydrophilic surface: 93.743

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.