MMsINC Database Search


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MMsINC code: MMs00887300

Type: Neutral
Formula: C₁₉H₁₄BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C19H14BrNO2/c20-18-9-5-4-8-17(18)19(22)21-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.479 kcal/mol

Physical Properties
Molecular Weight: 368.23 g/mol	logS: -6.22797	SlogP: 5.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0616302	Sterimol/B1: 2.61038	Sterimol/B2: 3.88191	Sterimol/B3: 5.015
Sterimol/B4: 5.34491	Sterimol/L: 18.3265

Surface and Volume Properties
Accessible surface: 574.806	Positive charged surface: 276.337	Negative charged surface: 298.469	Volume: 312.5
Hydrophobic surface: 550.046	Hydrophilic surface: 24.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.