MMsINC Database Search


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MMsINC code: MMs02120903

Type: Neutral
Formula: C₁₇H₁₆BrFO₂

SMILES:

Brc1cc(C)c(OC(=O)c2ccccc2F)cc1C(C)C

InChI:

InChI=1/C17H16BrFO2/c1-10(2)13-9-16(11(3)8-14(13)18)21-17(20)12-6-4-5-7-15(12)19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.985 kcal/mol

Physical Properties
Molecular Weight: 351.215 g/mol	logS: -6.23569	SlogP: 5.23922	Reactive groups: 0

Topological Properties
Globularity: 0.104235	Sterimol/B1: 2.45026	Sterimol/B2: 3.59537	Sterimol/B3: 4.24967
Sterimol/B4: 6.97709	Sterimol/L: 15.1415

Surface and Volume Properties
Accessible surface: 544.475	Positive charged surface: 269.096	Negative charged surface: 275.378	Volume: 298.375
Hydrophobic surface: 481.696	Hydrophilic surface: 62.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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.