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MMsINC code: MMs01926149

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(CN1CCOCC1)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.053 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.10071	SlogP: 4.1505	Reactive groups: 1

Topological Properties
Globularity: 0.0801964	Sterimol/B1: 2.51901	Sterimol/B2: 3.17799	Sterimol/B3: 4.90849
Sterimol/B4: 7.7254	Sterimol/L: 17.1623

Surface and Volume Properties
Accessible surface: 623.051	Positive charged surface: 388.538	Negative charged surface: 234.512	Volume: 351.375
Hydrophobic surface: 534.8	Hydrophilic surface: 88.251

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

MMs01926150
IBS-ZINC05163332