MMsINC Database Search


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MMsINC code: MMs02248677

Type: Neutral
Formula: C₂₀H₁₅BrO

SMILES:

BrC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15BrO/c21-20(17-12-6-2-7-13-17,18-14-8-3-9-15-18)19(22)16-10-4-1-5-11-16/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.202 kcal/mol

Physical Properties
Molecular Weight: 351.243 g/mol	logS: -6.31912	SlogP: 5.5195	Reactive groups: 0

Topological Properties
Globularity: 0.153344	Sterimol/B1: 3.87876	Sterimol/B2: 3.94548	Sterimol/B3: 4.20673
Sterimol/B4: 7.35401	Sterimol/L: 14.1493

Surface and Volume Properties
Accessible surface: 526.833	Positive charged surface: 252.393	Negative charged surface: 274.439	Volume: 303.75
Hydrophobic surface: 455.17	Hydrophilic surface: 71.663

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.