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MMsINC code: MMs01926150

Type: Ionized
Formula: C₂₁H₂₁ClNO₄+

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(C[NH+]1CCOCC1)c(O)cc2

InChI:

InChI=1/C21H20ClNO4/c1-13-19(14-2-4-15(22)5-3-14)20(25)16-6-7-18(24)17(21(16)27-13)12-23-8-10-26-11-9-23/h2-7,24H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3617 kcal/mol

Physical Properties
Molecular Weight: 386.855 g/mol	logS: -5.07632	SlogP: 2.7334	Reactive groups: 1

Topological Properties
Globularity: 0.0970316	Sterimol/B1: 2.49013	Sterimol/B2: 3.31141	Sterimol/B3: 5.20608
Sterimol/B4: 8.0762	Sterimol/L: 16.5841

Surface and Volume Properties
Accessible surface: 623.919	Positive charged surface: 395.057	Negative charged surface: 228.861	Volume: 357.25
Hydrophobic surface: 524.131	Hydrophilic surface: 99.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01926149
IBS-ZINC05163332