MMsINC Database Search


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MMsINC code: MMs00487569

Type: Neutral
Formula: C₁₅H₉BrO₃

SMILES:

Brc1cc(ccc1)C(=O)c1c2cc(O)ccc2oc1

InChI:

InChI=1/C15H9BrO3/c16-10-3-1-2-9(6-10)15(18)13-8-19-14-5-4-11(17)7-12(13)14/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8641 kcal/mol

Physical Properties
Molecular Weight: 317.138 g/mol	logS: -5.63146	SlogP: 4.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0170207	Sterimol/B1: 2.09762	Sterimol/B2: 2.71798	Sterimol/B3: 3.57399
Sterimol/B4: 5.57519	Sterimol/L: 15.0035

Surface and Volume Properties
Accessible surface: 479.24	Positive charged surface: 191.872	Negative charged surface: 281.677	Volume: 250.875
Hydrophobic surface: 383.671	Hydrophilic surface: 95.569

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.