MMsINC Database Search


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MMsINC code: MMs00064103

Type: Neutral
Formula: C₁₄H₁₃Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(Nc1ccc(cc1)C)NC(=O)c1occc1

InChI:

InChI=1/C14H13Cl3N2O2/c1-9-4-6-10(7-5-9)18-13(14(15,16)17)19-12(20)11-3-2-8-21-11/h2-8,13,18H,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0737 kcal/mol

Physical Properties
Molecular Weight: 347.629 g/mol	logS: -5.63579	SlogP: 4.54612	Reactive groups: 0

Topological Properties
Globularity: 0.103588	Sterimol/B1: 2.74291	Sterimol/B2: 3.73285	Sterimol/B3: 3.96087
Sterimol/B4: 7.99946	Sterimol/L: 14.5824

Surface and Volume Properties
Accessible surface: 550.363	Positive charged surface: 210.444	Negative charged surface: 339.92	Volume: 292
Hydrophobic surface: 350.122	Hydrophilic surface: 200.241

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