MMsINC Database Search


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MMsINC code: MMs02250370

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

Brc1cc(ccc1OC(=O)C)-c1ccccc1

InChI:

InChI=1/C14H11BrO2/c1-10(16)17-14-8-7-12(9-13(14)15)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0331 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -5.25517	SlogP: 4.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0185198	Sterimol/B1: 2.90645	Sterimol/B2: 3.04302	Sterimol/B3: 3.56042
Sterimol/B4: 5.06418	Sterimol/L: 15.0968

Surface and Volume Properties
Accessible surface: 465.921	Positive charged surface: 195.506	Negative charged surface: 259.522	Volume: 240.25
Hydrophobic surface: 431.207	Hydrophilic surface: 34.714

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.