MMsINC Database Search


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MMsINC code: MMs03342202

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C17H14Cl3NO/c18-13-4-1-3-12(11-13)9-10-21-17(22)8-7-14-15(19)5-2-6-16(14)20/h1-8,11H,9-10H2,(H,21,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8971 kcal/mol

Physical Properties
Molecular Weight: 354.664 g/mol	logS: -6.06907	SlogP: 5.01887	Reactive groups: 0

Topological Properties
Globularity: 0.0306821	Sterimol/B1: 2.84408	Sterimol/B2: 3.70491	Sterimol/B3: 4.32366
Sterimol/B4: 5.64243	Sterimol/L: 18.802

Surface and Volume Properties
Accessible surface: 601.548	Positive charged surface: 253.991	Negative charged surface: 347.557	Volume: 311.25
Hydrophobic surface: 550.137	Hydrophilic surface: 51.411

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.