MMsINC Database Search


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MMsINC code: MMs03001623

Type: Neutral
Formula: C₁₉H₁₉BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1ccccc1C1CCCCC1)=O

InChI:

InChI=1/C19H19BrO2/c20-16-12-10-15(11-13-16)19(21)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0595 kcal/mol

Physical Properties
Molecular Weight: 359.263 g/mol	logS: -7.22386	SlogP: 5.716	Reactive groups: 0

Topological Properties
Globularity: 0.163482	Sterimol/B1: 3.45986	Sterimol/B2: 3.56606	Sterimol/B3: 4.00417
Sterimol/B4: 8.6094	Sterimol/L: 14.8031

Surface and Volume Properties
Accessible surface: 570.639	Positive charged surface: 301.715	Negative charged surface: 268.924	Volume: 317.125
Hydrophobic surface: 548.984	Hydrophilic surface: 21.655

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

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Ions/Tautomers related molecules: no related molecules available.