MMsINC Database Search


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MMsINC code: MMs02805367

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₂

SMILES:

Clc1ccccc1C(Cl)c1c2c([nH]c1C(OCC)=O)cccc2

InChI:

InChI=1/C18H15Cl2NO2/c1-2-23-18(22)17-15(12-8-4-6-10-14(12)21-17)16(20)11-7-3-5-9-13(11)19/h3-10,16,21H,2H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.948 kcal/mol

Physical Properties
Molecular Weight: 348.229 g/mol	logS: -5.77767	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.116152	Sterimol/B1: 2.86822	Sterimol/B2: 3.0477	Sterimol/B3: 4.80752
Sterimol/B4: 8.63641	Sterimol/L: 14.2564

Surface and Volume Properties
Accessible surface: 543.969	Positive charged surface: 291.013	Negative charged surface: 249.96	Volume: 306.875
Hydrophobic surface: 429.909	Hydrophilic surface: 114.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.