MMsINC Database Search


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MMsINC code: MMs00050583

Type: Neutral
Formula: C₁₅H₁₂BrF₃N₂O₂

SMILES:

BrC(C(=O)Nc1ccc(Oc2cc(ccc2)C(F)(F)F)nc1)C

InChI:

InChI=1/C15H12BrF3N2O2/c1-9(16)14(22)21-11-5-6-13(20-8-11)23-12-4-2-3-10(7-12)15(17,18)19/h2-9H,1H3,(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9622 kcal/mol

Physical Properties
Molecular Weight: 389.171 g/mol	logS: -4.90009	SlogP: 5.346	Reactive groups: 0

Topological Properties
Globularity: 0.0550669	Sterimol/B1: 3.74732	Sterimol/B2: 3.75418	Sterimol/B3: 3.79019
Sterimol/B4: 4.82398	Sterimol/L: 17.5714

Surface and Volume Properties
Accessible surface: 573.421	Positive charged surface: 251.1	Negative charged surface: 322.321	Volume: 293.5
Hydrophobic surface: 320.089	Hydrophilic surface: 253.332

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.