MMsINC Database Search


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MMsINC code: MMs00623178

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C15H12Cl3NO/c16-12-3-1-2-10(8-12)6-7-19-15(20)11-4-5-13(17)14(18)9-11/h1-5,8-9H,6-7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6495 kcal/mol

Physical Properties
Molecular Weight: 328.626 g/mol	logS: -5.56325	SlogP: 4.61927	Reactive groups: 0

Topological Properties
Globularity: 0.0560656	Sterimol/B1: 2.42838	Sterimol/B2: 3.89389	Sterimol/B3: 5.06405
Sterimol/B4: 5.92699	Sterimol/L: 17.6882

Surface and Volume Properties
Accessible surface: 550.184	Positive charged surface: 210.162	Negative charged surface: 340.022	Volume: 281.5
Hydrophobic surface: 507.19	Hydrophilic surface: 42.994

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.