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MMsINC code: MMs03070690

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccc2c([nH]c(-c3ccc(Cl)cc3)c2CC(O)=O)c1C

InChI:

InChI=1/C17H13Cl2NO2/c1-9-14(19)7-6-12-13(8-15(21)22)17(20-16(9)12)10-2-4-11(18)5-3-10/h2-7,20H,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.223 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.72988	SlogP: 5.07719	Reactive groups: 0

Topological Properties
Globularity: 0.0592193	Sterimol/B1: 2.3313	Sterimol/B2: 2.65017	Sterimol/B3: 3.58318
Sterimol/B4: 8.10526	Sterimol/L: 16.1165

Surface and Volume Properties
Accessible surface: 533.416	Positive charged surface: 233.282	Negative charged surface: 296.39	Volume: 289.875
Hydrophobic surface: 438.258	Hydrophilic surface: 95.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03070691
PUBCHEM-ZINC03755118