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MMsINC code: MMs00513774

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1-n1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C20H17Cl2NO3/c1-26-16-7-2-13(3-8-16)18-10-5-15(6-11-20(24)25)23(18)19-12-14(21)4-9-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.254 kcal/mol

Physical Properties
Molecular Weight: 390.266 g/mol	logS: -5.52582	SlogP: 5.47687	Reactive groups: 0

Topological Properties
Globularity: 0.0881216	Sterimol/B1: 3.84241	Sterimol/B2: 5.23377	Sterimol/B3: 5.55258
Sterimol/B4: 6.06461	Sterimol/L: 16.9229

Surface and Volume Properties
Accessible surface: 611.18	Positive charged surface: 317.142	Negative charged surface: 294.037	Volume: 347.875
Hydrophobic surface: 497.446	Hydrophilic surface: 113.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00513775
CHEMBLOCK-ZINC01072865