MMsINC Database Search


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MMsINC code: MMs02161004

Type: Neutral
Formula: C₂₀H₁₃BrO

SMILES:

Brc1ccccc1C(=O)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H13BrO/c21-19-8-4-3-7-18(19)20(22)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9267 kcal/mol

Physical Properties
Molecular Weight: 349.227 g/mol	logS: -7.44534	SlogP: 5.25127	Reactive groups: 0

Topological Properties
Globularity: 0.056951	Sterimol/B1: 3.17588	Sterimol/B2: 3.52296	Sterimol/B3: 4.99222
Sterimol/B4: 6.22853	Sterimol/L: 15.4263

Surface and Volume Properties
Accessible surface: 538.403	Positive charged surface: 249.009	Negative charged surface: 278.325	Volume: 301.5
Hydrophobic surface: 508.545	Hydrophilic surface: 29.858

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.