MMsINC Database Search


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MMsINC code: MMs01666261

Type: Neutral
Formula: C₁₇H₁₅BrF₃NO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(F)(F)F)C

InChI:

InChI=1/C17H15BrF3NO2/c1-11(12-2-6-14(18)7-3-12)22-16(23)10-24-15-8-4-13(5-9-15)17(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5677 kcal/mol

Physical Properties
Molecular Weight: 402.21 g/mol	logS: -5.84988	SlogP: 5.1311	Reactive groups: 0

Topological Properties
Globularity: 0.0382059	Sterimol/B1: 2.1954	Sterimol/B2: 2.32474	Sterimol/B3: 4.81631
Sterimol/B4: 6.96381	Sterimol/L: 19.0562

Surface and Volume Properties
Accessible surface: 609.89	Positive charged surface: 245.763	Negative charged surface: 364.127	Volume: 314.5
Hydrophobic surface: 437.588	Hydrophilic surface: 172.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.