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MMsINC code: MMs00916680

Type: Ionized
Formula: C₂₁H₁₉ClNO₄-

SMILES:

Clc1cc(-n2c(ccc2CCC(=O)[O-])-c2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C21H20ClNO4/c1-26-17-8-3-14(4-9-17)18-10-6-16(7-12-21(24)25)23(18)19-13-15(22)5-11-20(19)27-2/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4226 kcal/mol

Physical Properties
Molecular Weight: 384.839 g/mol	logS: -5.10236	SlogP: 3.49737	Reactive groups: 0

Topological Properties
Globularity: 0.132606	Sterimol/B1: 2.78532	Sterimol/B2: 5.00462	Sterimol/B3: 6.02665
Sterimol/B4: 6.60434	Sterimol/L: 16.7903

Surface and Volume Properties
Accessible surface: 616.029	Positive charged surface: 353.142	Negative charged surface: 262.888	Volume: 358.5
Hydrophobic surface: 516.447	Hydrophilic surface: 99.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00916679
CHEMDIV-ZINC03672680