MMsINC Database Search


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MMsINC code: MMs01333924

Type: Neutral
Formula: C₁₈H₁₁BrO₅

SMILES:

Brc1ccccc1C(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C18H11BrO5/c19-13-7-3-1-5-11(13)15(21)10-23-18(22)17-9-14(20)12-6-2-4-8-16(12)24-17/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3343 kcal/mol

Physical Properties
Molecular Weight: 387.185 g/mol	logS: -6.3784	SlogP: 3.3342	Reactive groups: 1

Topological Properties
Globularity: 0.00175056	Sterimol/B1: 2.29759	Sterimol/B2: 2.3055	Sterimol/B3: 4.1992
Sterimol/B4: 5.90708	Sterimol/L: 18.2893

Surface and Volume Properties
Accessible surface: 582.689	Positive charged surface: 266.258	Negative charged surface: 316.431	Volume: 305.75
Hydrophobic surface: 472.423	Hydrophilic surface: 110.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.