MMsINC Database Search


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MMsINC code: MMs03169551

Type: Neutral
Formula: C₁₆H₁₁BrO

SMILES:

Brc1c2cc(ccc2c2c(c1)cccc2)C(=O)C

InChI:

InChI=1/C16H11BrO/c1-10(18)11-6-7-14-13-5-3-2-4-12(13)9-16(17)15(14)8-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5639 kcal/mol

Physical Properties
Molecular Weight: 299.167 g/mol	logS: -6.5433	SlogP: 4.9581	Reactive groups: 0

Topological Properties
Globularity: 0.00514836	Sterimol/B1: 2.37497	Sterimol/B2: 2.37514	Sterimol/B3: 3.56041
Sterimol/B4: 6.92733	Sterimol/L: 14.4076

Surface and Volume Properties
Accessible surface: 465.275	Positive charged surface: 180.775	Negative charged surface: 262.358	Volume: 250.125
Hydrophobic surface: 425.09	Hydrophilic surface: 40.185

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.