MMsINC Database Search


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MMsINC code: MMs02734022

Type: Neutral
Formula: C₁₄H₁₃BrFNO

SMILES:

Brc1cc(CNc2ccc(F)cc2C)c(O)cc1

InChI:

InChI=1/C14H13BrFNO/c1-9-6-12(16)3-4-13(9)17-8-10-7-11(15)2-5-14(10)18/h2-7,17-18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3931 kcal/mol

Physical Properties
Molecular Weight: 310.166 g/mol	logS: -4.13313	SlogP: 4.48072	Reactive groups: 0

Topological Properties
Globularity: 0.123486	Sterimol/B1: 2.10956	Sterimol/B2: 4.29031	Sterimol/B3: 4.85019
Sterimol/B4: 6.49934	Sterimol/L: 14.4539

Surface and Volume Properties
Accessible surface: 497.582	Positive charged surface: 230.557	Negative charged surface: 267.025	Volume: 253.25
Hydrophobic surface: 448.275	Hydrophilic surface: 49.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.