MMsINC Database Search


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MMsINC code: MMs01347725

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C19H19Cl2NO3/c1-3-13-7-9-14(10-8-13)22-19(24)12(2)25-18(23)11-15-16(20)5-4-6-17(15)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)=77.1405 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -6.60944	SlogP: 4.66864	Reactive groups: 1

Topological Properties
Globularity: 0.0441984	Sterimol/B1: 3.24815	Sterimol/B2: 4.09649	Sterimol/B3: 4.36939
Sterimol/B4: 5.21972	Sterimol/L: 20.5806

Surface and Volume Properties
Accessible surface: 649.367	Positive charged surface: 329.627	Negative charged surface: 319.74	Volume: 343.25
Hydrophobic surface: 544.264	Hydrophilic surface: 105.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.