MMsINC Database Search


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MMsINC code: MMs00772434

Type: Neutral
Formula: C₁₂H₉BrO₃

SMILES:

Brc1ccc(cc1)COC(=O)c1occc1

InChI:

InChI=1/C12H9BrO3/c13-10-5-3-9(4-6-10)8-16-12(14)11-2-1-7-15-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9686 kcal/mol

Physical Properties
Molecular Weight: 281.105 g/mol	logS: -4.37647	SlogP: 3.6655	Reactive groups: 0

Topological Properties
Globularity: 0.0844551	Sterimol/B1: 3.57573	Sterimol/B2: 3.61858	Sterimol/B3: 3.62049
Sterimol/B4: 4.59763	Sterimol/L: 15.6461

Surface and Volume Properties
Accessible surface: 467.445	Positive charged surface: 192.729	Negative charged surface: 274.717	Volume: 221.375
Hydrophobic surface: 408.564	Hydrophilic surface: 58.881

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.