MMsINC Database Search


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MMsINC code: MMs00636565

Type: Neutral
Formula: C₂₂H₁₅BrO₆

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OC(=O)c1occc1)C(OCC)=O

InChI:

InChI=1/C22H15BrO6/c1-2-26-22(25)19-14-11-18(29-21(24)16-9-6-10-27-16)15(23)12-17(14)28-20(19)13-7-4-3-5-8-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.337 kcal/mol

Physical Properties
Molecular Weight: 455.26 g/mol	logS: -8.89035	SlogP: 5.8512	Reactive groups: 0

Topological Properties
Globularity: 0.0404943	Sterimol/B1: 2.46978	Sterimol/B2: 2.68163	Sterimol/B3: 4.77784
Sterimol/B4: 9.6137	Sterimol/L: 19.214

Surface and Volume Properties
Accessible surface: 683.786	Positive charged surface: 316.237	Negative charged surface: 361.573	Volume: 372.125
Hydrophobic surface: 580.809	Hydrophilic surface: 102.977

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.