MMsINC Database Search


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MMsINC code: MMs01391290

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

Brc1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)cc1C

InChI:

InChI=1/C20H16BrNO2/c1-14-12-16(10-11-19(14)21)22-20(23)15-6-5-9-18(13-15)24-17-7-3-2-4-8-17/h2-13H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.04 kcal/mol

Physical Properties
Molecular Weight: 382.257 g/mol	logS: -6.38844	SlogP: 5.80212	Reactive groups: 0

Topological Properties
Globularity: 0.0705366	Sterimol/B1: 2.11316	Sterimol/B2: 2.43447	Sterimol/B3: 5.3444
Sterimol/B4: 8.07606	Sterimol/L: 18.195

Surface and Volume Properties
Accessible surface: 610.848	Positive charged surface: 291.881	Negative charged surface: 318.967	Volume: 331.125
Hydrophobic surface: 574.523	Hydrophilic surface: 36.325

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.