MMsINC Database Search


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MMsINC code: MMs00886978

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.744 kcal/mol

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

Topological Properties
Globularity: 0.50516	Sterimol/B1: 4.19401	Sterimol/B2: 5.37531	Sterimol/B3: 5.53049
Sterimol/B4: 6.94665	Sterimol/L: 13.3111

Surface and Volume Properties
Accessible surface: 582.917	Positive charged surface: 225.618	Negative charged surface: 357.3	Volume: 352.375
Hydrophobic surface: 482.887	Hydrophilic surface: 100.03

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.