MMsINC Database Search


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MMsINC code: MMs01450424

Type: Neutral
Formula: C₉H₈Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(=O)N)C

InChI:

InChI=1/C9H8Cl3NO2/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H2,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6203 kcal/mol

Physical Properties
Molecular Weight: 268.527 g/mol	logS: -4.2439	SlogP: 2.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0820228	Sterimol/B1: 2.28008	Sterimol/B2: 4.00085	Sterimol/B3: 4.20671
Sterimol/B4: 5.9284	Sterimol/L: 13.0688

Surface and Volume Properties
Accessible surface: 433.07	Positive charged surface: 162.779	Negative charged surface: 270.291	Volume: 209.625
Hydrophobic surface: 308.463	Hydrophilic surface: 124.607

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.