MMsINC Database Search


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MMsINC code: MMs02260859

Type: Neutral
Formula: C₁₃H₆Br₂O₃

SMILES:

Brc1c2OC(=O)c3c(-c2cc(Br)c1O)cccc3

InChI:

InChI=1/C13H6Br2O3/c14-9-5-8-6-3-1-2-4-7(6)13(17)18-12(8)10(15)11(9)16/h1-5,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3049 kcal/mol

Physical Properties
Molecular Weight: 369.996 g/mol	logS: -6.51039	SlogP: 4.1168	Reactive groups: 0

Topological Properties
Globularity: 0.00984335	Sterimol/B1: 2.5067	Sterimol/B2: 2.58525	Sterimol/B3: 3.60137
Sterimol/B4: 6.35627	Sterimol/L: 12.7091

Surface and Volume Properties
Accessible surface: 459.693	Positive charged surface: 146.674	Negative charged surface: 302.326	Volume: 245.625
Hydrophobic surface: 371.199	Hydrophilic surface: 88.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.