MMsINC Database Search


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MMsINC code: MMs00851240

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H16Cl2N2O2/c1-10-4-2-3-7-20(10)16(21)14-9-15(22-19-14)11-5-6-12(17)13(18)8-11/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.341 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -5.16941	SlogP: 4.663	Reactive groups: 0

Topological Properties
Globularity: 0.0233542	Sterimol/B1: 2.34062	Sterimol/B2: 3.02464	Sterimol/B3: 3.29976
Sterimol/B4: 6.82246	Sterimol/L: 17.2836

Surface and Volume Properties
Accessible surface: 551.904	Positive charged surface: 288.067	Negative charged surface: 263.836	Volume: 296.25
Hydrophobic surface: 492.723	Hydrophilic surface: 59.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.