MMsINC Database Search


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MMsINC code: MMs00628725

Type: Neutral
Formula: C₁₀H₉Cl₄NO

SMILES:

Clc1cc(ccc1)CCNC(=O)C(Cl)(Cl)Cl

InChI:

InChI=1/C10H9Cl4NO/c11-8-3-1-2-7(6-8)4-5-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6241 kcal/mol

Physical Properties
Molecular Weight: 301 g/mol	logS: -4.73453	SlogP: 3.78877	Reactive groups: 0

Topological Properties
Globularity: 0.0714866	Sterimol/B1: 2.42112	Sterimol/B2: 3.30525	Sterimol/B3: 3.39786
Sterimol/B4: 5.93772	Sterimol/L: 14.4875

Surface and Volume Properties
Accessible surface: 487.181	Positive charged surface: 145.298	Negative charged surface: 341.883	Volume: 237.25
Hydrophobic surface: 272.737	Hydrophilic surface: 214.444

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