MMsINC Database Search


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MMsINC code: MMs01611099

Type: Neutral
Formula: C₁₇H₁₇BrClNO₃

SMILES:

Brc1cc(CN(C(=O)c2cc(Cl)ccc2OC)C)c(OC)cc1

InChI:

InChI=1/C17H17BrClNO3/c1-20(10-11-8-12(18)4-6-15(11)22-2)17(21)14-9-13(19)5-7-16(14)23-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.652 kcal/mol

Physical Properties
Molecular Weight: 398.684 g/mol	logS: -5.11836	SlogP: 4.6583	Reactive groups: 0

Topological Properties
Globularity: 0.124343	Sterimol/B1: 2.52226	Sterimol/B2: 3.95366	Sterimol/B3: 4.40075
Sterimol/B4: 7.91722	Sterimol/L: 14.5703

Surface and Volume Properties
Accessible surface: 570.754	Positive charged surface: 321.304	Negative charged surface: 249.451	Volume: 330
Hydrophobic surface: 543.97	Hydrophilic surface: 26.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.