MMsINC Database Search


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MMsINC code: MMs00886979

Type: Neutral
Formula: C₂₀H₁₃BrClFN₂O₃

SMILES:

Brc1oc(cc1)C(=O)N1CC(=O)Nc2c(cc(Cl)cc2)C1c1ccc(F)cc1

InChI:

InChI=1/C20H13BrClFN2O3/c21-17-8-7-16(28-17)20(27)25-10-18(26)24-15-6-3-12(22)9-14(15)19(25)11-1-4-13(23)5-2-11/h1-9,19H,10H2,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.024 kcal/mol

Physical Properties
Molecular Weight: 463.69 g/mol	logS: -7.49424	SlogP: 5.114	Reactive groups: 0

Topological Properties
Globularity: 0.517612	Sterimol/B1: 3.17654	Sterimol/B2: 4.65914	Sterimol/B3: 6.52683
Sterimol/B4: 8.41407	Sterimol/L: 13.1348

Surface and Volume Properties
Accessible surface: 589.556	Positive charged surface: 219.115	Negative charged surface: 370.441	Volume: 350.125
Hydrophobic surface: 488.934	Hydrophilic surface: 100.622

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: 0

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Ions/Tautomers related molecules: no related molecules available.