MMsINC Database Search


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MMsINC code: MMs00053729

Type: Neutral
Formula: C₁₅H₁₁BrO₂

SMILES:

BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1

InChI:

InChI=1/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.975 kcal/mol

Physical Properties
Molecular Weight: 303.155 g/mol	logS: -4.85613	SlogP: 3.9135	Reactive groups: 1

Topological Properties
Globularity: 0.118573	Sterimol/B1: 3.40953	Sterimol/B2: 3.71915	Sterimol/B3: 3.9324
Sterimol/B4: 5.12757	Sterimol/L: 14.0569

Surface and Volume Properties
Accessible surface: 489.555	Positive charged surface: 210.565	Negative charged surface: 278.99	Volume: 255.5
Hydrophobic surface: 326.858	Hydrophilic surface: 162.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.