MMsINC Database Search


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MMsINC code: MMs03668464

Type: Neutral
Formula: C₁₉H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C19H11BrO3/c20-13-7-5-12(6-8-13)19(21)22-14-9-10-18-16(11-14)15-3-1-2-4-17(15)23-18/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4275 kcal/mol

Physical Properties
Molecular Weight: 367.198 g/mol	logS: -7.88134	SlogP: 5.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0395796	Sterimol/B1: 2.53172	Sterimol/B2: 3.16936	Sterimol/B3: 3.93109
Sterimol/B4: 7.51217	Sterimol/L: 18.5011

Surface and Volume Properties
Accessible surface: 567.266	Positive charged surface: 246.857	Negative charged surface: 309.484	Volume: 302.625
Hydrophobic surface: 524.515	Hydrophilic surface: 42.751

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.