MMsINC Database Search


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MMsINC code: MMs00645138

Type: Neutral
Formula: C₁₄H₁₁BrClNO₂

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)ccc2)c(OC)cc1

InChI:

InChI=1/C14H11BrClNO2/c1-19-13-6-5-9(15)7-12(13)14(18)17-11-4-2-3-10(16)8-11/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3932 kcal/mol

Physical Properties
Molecular Weight: 340.604 g/mol	logS: -5.22993	SlogP: 4.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0266003	Sterimol/B1: 2.31943	Sterimol/B2: 2.51129	Sterimol/B3: 3.74663
Sterimol/B4: 8.8806	Sterimol/L: 13.9585

Surface and Volume Properties
Accessible surface: 521.802	Positive charged surface: 238.955	Negative charged surface: 282.847	Volume: 269.375
Hydrophobic surface: 485.907	Hydrophilic surface: 35.895

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.