MMsINC Database Search


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MMsINC code: MMs03022026

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO

SMILES:

Clc1cc(ccc1Cl)C1Oc2ncc(Cl)cc2CC1

InChI:

InChI=1/C14H10Cl3NO/c15-10-5-9-2-4-13(19-14(9)18-7-10)8-1-3-11(16)12(17)6-8/h1,3,5-7,13H,2,4H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5662 kcal/mol

Physical Properties
Molecular Weight: 314.599 g/mol	logS: -4.84479	SlogP: 5.20357	Reactive groups: 0

Topological Properties
Globularity: 0.0754565	Sterimol/B1: 2.12514	Sterimol/B2: 3.05375	Sterimol/B3: 4.69968
Sterimol/B4: 5.43696	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 497.81	Positive charged surface: 209.765	Negative charged surface: 288.045	Volume: 259.625
Hydrophobic surface: 463.456	Hydrophilic surface: 34.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.