MMsINC Database Search


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MMsINC code: MMs02627969

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(Cl)c(cc1)C

InChI:

InChI=1/C15H12Cl3NO2/c1-8-3-4-10(7-11(8)16)19-15(20)9-5-12(17)14(21-2)13(18)6-9/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3524 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.76859	SlogP: 5.21612	Reactive groups: 0

Topological Properties
Globularity: 0.0186422	Sterimol/B1: 2.63359	Sterimol/B2: 3.47925	Sterimol/B3: 4.56824
Sterimol/B4: 4.65464	Sterimol/L: 17.2479

Surface and Volume Properties
Accessible surface: 547	Positive charged surface: 241.583	Negative charged surface: 305.417	Volume: 288.875
Hydrophobic surface: 501.076	Hydrophilic surface: 45.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.