MMsINC Database Search


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MMsINC code: MMs01450312

Type: Neutral
Formula: C₁₂H₁₃Cl₃N₂O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(=O)NC(C)C

InChI:

InChI=1/C12H13Cl3N2O3/c1-6(2)16-12(19)17-11(18)5-20-10-4-8(14)7(13)3-9(10)15/h3-4,6H,5H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4265 kcal/mol

Physical Properties
Molecular Weight: 339.606 g/mol	logS: -4.69365	SlogP: 3.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0231448	Sterimol/B1: 2.45352	Sterimol/B2: 4.04594	Sterimol/B3: 4.17705
Sterimol/B4: 5.94232	Sterimol/L: 18.2241

Surface and Volume Properties
Accessible surface: 560.642	Positive charged surface: 259.182	Negative charged surface: 301.46	Volume: 275.5
Hydrophobic surface: 416.534	Hydrophilic surface: 144.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.