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MMsINC code: MMs03195451

Type: Tautomer
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(=O)\C=C(\O)/c1ccccc1O

InChI:

InChI=1/C15H11BrO3/c16-11-7-5-10(6-8-11)14(18)9-15(19)12-3-1-2-4-13(12)17/h1-9,17,19H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3665 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -4.36603	SlogP: 3.9365	Reactive groups: 1

Topological Properties
Globularity: 0.0974919	Sterimol/B1: 2.34256	Sterimol/B2: 3.5817	Sterimol/B3: 5.25099
Sterimol/B4: 5.59462	Sterimol/L: 14.9431

Surface and Volume Properties
Accessible surface: 499.812	Positive charged surface: 227.553	Negative charged surface: 272.26	Volume: 259
Hydrophobic surface: 400.102	Hydrophilic surface: 99.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03195449
PUBCHEM-ZINC05061652