MMsINC Database Search


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MMsINC code: MMs00179362

Type: Neutral
Formula: C₁₅H₁₂BrCl₂NO₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1ccc(Cl)cc1Cl

InChI:

InChI=1/C15H12BrCl2NO2/c1-2-21-14-6-3-9(7-11(14)16)15(20)19-13-5-4-10(17)8-12(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)=76.6832 kcal/mol

Physical Properties
Molecular Weight: 389.076 g/mol	logS: -6.29143	SlogP: 5.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0127629	Sterimol/B1: 2.72287	Sterimol/B2: 2.98543	Sterimol/B3: 3.82224
Sterimol/B4: 5.22415	Sterimol/L: 18.7072

Surface and Volume Properties
Accessible surface: 571.716	Positive charged surface: 224.904	Negative charged surface: 346.812	Volume: 299.125
Hydrophobic surface: 515.478	Hydrophilic surface: 56.238

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.