MMsINC Database Search


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MMsINC code: MMs02871866

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO

SMILES:

ClC1(Cl)CC1(C(=O)NC(C)c1cc(ccc1C)C)C

InChI:

InChI=1/C15H19Cl2NO/c1-9-5-6-10(2)12(7-9)11(3)18-13(19)14(4)8-15(14,16)17/h5-7,11H,8H2,1-4H3,(H,18,19)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0243 kcal/mol

Physical Properties
Molecular Weight: 300.229 g/mol	logS: -4.70144	SlogP: 4.57994	Reactive groups: 1

Topological Properties
Globularity: 0.13705	Sterimol/B1: 1.969	Sterimol/B2: 3.91897	Sterimol/B3: 5.02408
Sterimol/B4: 7.69501	Sterimol/L: 13.2472

Surface and Volume Properties
Accessible surface: 529.52	Positive charged surface: 252.568	Negative charged surface: 276.952	Volume: 285.5
Hydrophobic surface: 356.617	Hydrophilic surface: 172.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.