MMsINC Database Search


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MMsINC code: MMs00055042

Type: Neutral
Formula: C₁₂H₁₀Br₂F₃NO₄

SMILES:

Brc1cc(cc(Br)c1O)CC(NC(=O)C(F)(F)F)C(OC)=O

InChI:

InChI=1/C12H10Br2F3NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.968 kcal/mol

Physical Properties
Molecular Weight: 449.017 g/mol	logS: -4.90247	SlogP: 3.09967	Reactive groups: 0

Topological Properties
Globularity: 0.115007	Sterimol/B1: 3.06648	Sterimol/B2: 3.79329	Sterimol/B3: 4.38522
Sterimol/B4: 7.70244	Sterimol/L: 13.6383

Surface and Volume Properties
Accessible surface: 549.45	Positive charged surface: 202.962	Negative charged surface: 346.488	Volume: 290.25
Hydrophobic surface: 350.933	Hydrophilic surface: 198.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.