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MMsINC code: MMs01881379

Type: Neutral
Formula: C₁₄H₉BrO₃

SMILES:

Brc1oc2c(c3c(cc2)cccc3)c1CC(O)=O

InChI:

InChI=1/C14H9BrO3/c15-14-10(7-12(16)17)13-9-4-2-1-3-8(9)5-6-11(13)18-14/h1-6H,7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.481 kcal/mol

Physical Properties
Molecular Weight: 305.127 g/mol	logS: -6.14061	SlogP: 3.97557	Reactive groups: 0

Topological Properties
Globularity: 0.0653644	Sterimol/B1: 2.68715	Sterimol/B2: 2.97468	Sterimol/B3: 3.50669
Sterimol/B4: 7.06601	Sterimol/L: 11.7956

Surface and Volume Properties
Accessible surface: 453.571	Positive charged surface: 186.015	Negative charged surface: 252.58	Volume: 239.25
Hydrophobic surface: 357.809	Hydrophilic surface: 95.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01881380
IBS-ZINC04137172