MMsINC Database Search


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MMsINC code: MMs02258540

Type: Neutral
Formula: C₁₄H₁₀Br₂ClNO₂

SMILES:

Brc1cc(Br)cc(C(=O)NCc2ccc(Cl)cc2)c1O

InChI:

InChI=1/C14H10Br2ClNO2/c15-9-5-11(13(19)12(16)6-9)14(20)18-7-8-1-3-10(17)4-2-8/h1-6,19H,7H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0696 kcal/mol

Physical Properties
Molecular Weight: 419.5 g/mol	logS: -5.85203	SlogP: 4.767	Reactive groups: 0

Topological Properties
Globularity: 0.0691687	Sterimol/B1: 2.48993	Sterimol/B2: 3.6976	Sterimol/B3: 4.83002
Sterimol/B4: 6.40809	Sterimol/L: 16.9717

Surface and Volume Properties
Accessible surface: 564.108	Positive charged surface: 192.578	Negative charged surface: 371.53	Volume: 291.625
Hydrophobic surface: 488.363	Hydrophilic surface: 75.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.