MMsINC Database Search


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MMsINC code: MMs02436250

Type: Neutral
Formula: C₁₇H₁₁BrO

SMILES:

Brc1c2c(ccc1)c(ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C17H11BrO/c18-16-11-5-8-13-14(16)9-4-10-15(13)17(19)12-6-2-1-3-7-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9914 kcal/mol

Physical Properties
Molecular Weight: 311.178 g/mol	logS: -6.42596	SlogP: 4.8333	Reactive groups: 0

Topological Properties
Globularity: 0.152566	Sterimol/B1: 3.10967	Sterimol/B2: 4.3285	Sterimol/B3: 5.2413
Sterimol/B4: 5.47993	Sterimol/L: 14.0407

Surface and Volume Properties
Accessible surface: 483.716	Positive charged surface: 197.115	Negative charged surface: 279.111	Volume: 263.875
Hydrophobic surface: 451.74	Hydrophilic surface: 31.976

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.