MMsINC Database Search


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MMsINC code: MMs03343137

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCc1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5238 kcal/mol

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

Topological Properties
Globularity: 0.0410346	Sterimol/B1: 2.42088	Sterimol/B2: 4.16516	Sterimol/B3: 4.81673
Sterimol/B4: 5.64657	Sterimol/L: 18.7262

Surface and Volume Properties
Accessible surface: 577.08	Positive charged surface: 217.812	Negative charged surface: 359.268	Volume: 294
Hydrophobic surface: 521.662	Hydrophilic surface: 55.418

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.