MMsINC Database Search


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MMsINC code: MMs03621829

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO

SMILES:

Clc1ccccc1\C=C\C(=O)NCc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C16H12Cl3NO/c17-13-4-2-1-3-12(13)6-8-16(21)20-10-11-5-7-14(18)15(19)9-11/h1-9H,10H2,(H,20,21)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.233 kcal/mol

Physical Properties
Molecular Weight: 340.637 g/mol	logS: -6.0076	SlogP: 5.2428	Reactive groups: 0

Topological Properties
Globularity: 0.0456504	Sterimol/B1: 2.56265	Sterimol/B2: 3.65964	Sterimol/B3: 4.69503
Sterimol/B4: 6.54499	Sterimol/L: 17.7776

Surface and Volume Properties
Accessible surface: 574.045	Positive charged surface: 215.971	Negative charged surface: 358.074	Volume: 295.75
Hydrophobic surface: 519.254	Hydrophilic surface: 54.791

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.