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MMsINC code: MMs00534251

Type: Neutral
Formula: C₁₃H₁₄Cl₃NO₂

SMILES:

ClC1(Cl)CC1(C(=O)NCCOc1ccccc1Cl)C

InChI:

InChI=1/C13H14Cl3NO2/c1-12(8-13(12,15)16)11(18)17-6-7-19-10-5-3-2-4-9(10)14/h2-5H,6-8H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0431 kcal/mol

Physical Properties
Molecular Weight: 322.619 g/mol	logS: -4.2375	SlogP: 3.8388	Reactive groups: 1

Topological Properties
Globularity: 0.0892305	Sterimol/B1: 2.19665	Sterimol/B2: 4.32006	Sterimol/B3: 4.90642
Sterimol/B4: 6.14115	Sterimol/L: 15.029

Surface and Volume Properties
Accessible surface: 536.043	Positive charged surface: 234.573	Negative charged surface: 301.47	Volume: 276.25
Hydrophobic surface: 376.214	Hydrophilic surface: 159.829

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.