MMsINC Database Search


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MMsINC code: MMs01522861

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COc1ccc(cc1)C(=O)CC)C

InChI:

InChI=1/C19H19Cl2NO3/c1-3-18(23)13-4-7-15(8-5-13)25-11-19(24)22-12(2)16-9-6-14(20)10-17(16)21/h4-10,12H,3,11H2,1-2H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2383 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -5.68556	SlogP: 4.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0234431	Sterimol/B1: 3.33376	Sterimol/B2: 3.65986	Sterimol/B3: 4.02403
Sterimol/B4: 6.10928	Sterimol/L: 20.0349

Surface and Volume Properties
Accessible surface: 650.319	Positive charged surface: 321.072	Negative charged surface: 329.247	Volume: 344.5
Hydrophobic surface: 532.962	Hydrophilic surface: 117.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.