MMsINC Database Search


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MMsINC code: MMs02877824

Type: Neutral
Formula: C₂₀H₁₇BrFNO₂

SMILES:

Brc1cc(CNc2ccc(O)cc2)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H17BrFNO2/c21-16-3-10-20(25-13-14-1-4-17(22)5-2-14)15(11-16)12-23-18-6-8-19(24)9-7-18/h1-11,23-24H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3566 kcal/mol

Physical Properties
Molecular Weight: 402.263 g/mol	logS: -5.79094	SlogP: 6.0177	Reactive groups: 0

Topological Properties
Globularity: 0.138919	Sterimol/B1: 2.54454	Sterimol/B2: 4.96513	Sterimol/B3: 4.96906
Sterimol/B4: 10.8899	Sterimol/L: 13.3345

Surface and Volume Properties
Accessible surface: 630.993	Positive charged surface: 310.566	Negative charged surface: 320.427	Volume: 341.625
Hydrophobic surface: 558.971	Hydrophilic surface: 72.022

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.