MMsINC Database Search


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MMsINC code: MMs01337374

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C19H19Cl2NO3/c1-12(2)15-5-3-4-6-17(15)22-18(23)11-25-19(24)9-13-7-8-14(20)10-16(13)21/h3-8,10,12H,9,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4909 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -6.484	SlogP: 4.84117	Reactive groups: 1

Topological Properties
Globularity: 0.0475188	Sterimol/B1: 2.63016	Sterimol/B2: 3.18173	Sterimol/B3: 5.02835
Sterimol/B4: 7.34745	Sterimol/L: 19.1582

Surface and Volume Properties
Accessible surface: 648.993	Positive charged surface: 332.269	Negative charged surface: 316.724	Volume: 342.125
Hydrophobic surface: 543.821	Hydrophilic surface: 105.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.