MMsINC Database Search


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MMsINC code: MMs01974250

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1c(C(=O)Nc2ccc(OCC)cc2)c(Cl)ccc1Cl

InChI:

InChI=1/C15H12Cl3NO2/c1-2-21-10-5-3-9(4-6-10)19-15(20)13-11(16)7-8-12(17)14(13)18/h3-8H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9393 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.93533	SlogP: 5.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0359029	Sterimol/B1: 3.5086	Sterimol/B2: 3.68659	Sterimol/B3: 4.1916
Sterimol/B4: 4.66707	Sterimol/L: 17.1342

Surface and Volume Properties
Accessible surface: 555.639	Positive charged surface: 245.889	Negative charged surface: 309.75	Volume: 289.25
Hydrophobic surface: 491.8	Hydrophilic surface: 63.839

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.