MMsINC Database Search


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MMsINC code: MMs02664062

Type: Neutral
Formula: C₁₇H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(Oc1cc2cc(O)ccc2cc1)=O

InChI:

InChI=1/C17H11BrO3/c18-14-5-1-12(2-6-14)17(20)21-16-8-4-11-3-7-15(19)9-13(11)10-16/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8747 kcal/mol

Physical Properties
Molecular Weight: 343.176 g/mol	logS: -6.10526	SlogP: 4.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0430772	Sterimol/B1: 3.08245	Sterimol/B2: 3.13182	Sterimol/B3: 3.63048
Sterimol/B4: 5.14827	Sterimol/L: 17.8172

Surface and Volume Properties
Accessible surface: 540.664	Positive charged surface: 235.712	Negative charged surface: 294.934	Volume: 280.375
Hydrophobic surface: 459.867	Hydrophilic surface: 80.797

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.