MMsINC Database Search


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MMsINC code: MMs00712588

Type: Neutral
Formula: C₂₀H₁₅BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1)-c1ccc(cc1)C)=O

InChI:

InChI=1/C20H15BrO2/c1-14-2-4-15(5-3-14)16-8-12-19(13-9-16)23-20(22)17-6-10-18(21)11-7-17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.803 kcal/mol

Physical Properties
Molecular Weight: 367.242 g/mol	logS: -7.48963	SlogP: 5.64372	Reactive groups: 0

Topological Properties
Globularity: 0.0269535	Sterimol/B1: 3.22045	Sterimol/B2: 3.35346	Sterimol/B3: 3.40961
Sterimol/B4: 4.28253	Sterimol/L: 20.8136

Surface and Volume Properties
Accessible surface: 595.968	Positive charged surface: 261.977	Negative charged surface: 323.703	Volume: 320.75
Hydrophobic surface: 565.399	Hydrophilic surface: 30.569

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.