MMsINC Database Search


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MMsINC code: MMs00601599

Type: Neutral
Formula: C₁₇H₁₁BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C17H11BrO2/c18-15-8-5-13(6-9-15)17(19)20-16-10-7-12-3-1-2-4-14(12)11-16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6955 kcal/mol

Physical Properties
Molecular Weight: 327.177 g/mol	logS: -6.46721	SlogP: 4.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0463795	Sterimol/B1: 3.22462	Sterimol/B2: 3.48887	Sterimol/B3: 4.10484
Sterimol/B4: 4.12956	Sterimol/L: 17.8524

Surface and Volume Properties
Accessible surface: 528.736	Positive charged surface: 220.861	Negative charged surface: 296.772	Volume: 275
Hydrophobic surface: 497.294	Hydrophilic surface: 31.442

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.