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MMsINC code: MMs03079824

Type: Neutral
Formula: C₂₀H₂₁ClNO₆+

SMILES:

Clc1ccccc1-c1c(C(O)=O)c([n+](CC)c(C)c1C(OC(C)C)=O)C(O)=O

InChI:

InChI=1/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.016 kcal/mol

Physical Properties
Molecular Weight: 406.842 g/mol	logS: -4.9255	SlogP: 3.85082	Reactive groups: 0

Topological Properties
Globularity: 0.124165	Sterimol/B1: 3.57151	Sterimol/B2: 3.85662	Sterimol/B3: 4.69861
Sterimol/B4: 7.45757	Sterimol/L: 13.8324

Surface and Volume Properties
Accessible surface: 598.487	Positive charged surface: 364.4	Negative charged surface: 233.807	Volume: 363.75
Hydrophobic surface: 370.786	Hydrophilic surface: 227.701

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs03079825
PUBCHEM-ZINC03870716