MMsINC Database Search


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MMsINC code: MMs02706566

Type: Neutral
Formula: C₁₄H₁₁BrClNO₂

SMILES:

Brc1cc(NC(=O)c2cc(Cl)ccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8503 kcal/mol

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

Topological Properties
Globularity: 0.0168275	Sterimol/B1: 2.51192	Sterimol/B2: 3.46127	Sterimol/B3: 4.55778
Sterimol/B4: 5.5968	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 517.446	Positive charged surface: 233.23	Negative charged surface: 284.216	Volume: 266.625
Hydrophobic surface: 479.096	Hydrophilic surface: 38.35

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.