MMsINC Database Search


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MMsINC code: MMs00043001

Type: Neutral
Formula: C₁₂H₉BrO₄

SMILES:

BrCC1=CC(Oc2c1ccc(OC(=O)C)c2)=O

InChI:

InChI=1/C12H9BrO4/c1-7(14)16-9-2-3-10-8(6-13)4-12(15)17-11(10)5-9/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3447 kcal/mol

Physical Properties
Molecular Weight: 297.104 g/mol	logS: -4.22764	SlogP: 2.3092	Reactive groups: 1

Topological Properties
Globularity: 0.0279093	Sterimol/B1: 2.86603	Sterimol/B2: 2.89214	Sterimol/B3: 3.8018
Sterimol/B4: 4.92151	Sterimol/L: 14.5747

Surface and Volume Properties
Accessible surface: 453.482	Positive charged surface: 199.177	Negative charged surface: 254.304	Volume: 225.5
Hydrophobic surface: 251.67	Hydrophilic surface: 201.812

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.