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MMsINC code: MMs03195453

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/h1-9,17-18H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.122 kcal/mol

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

Topological Properties
Globularity: 0.0574181	Sterimol/B1: 3.13672	Sterimol/B2: 3.1971	Sterimol/B3: 4.07385
Sterimol/B4: 5.85873	Sterimol/L: 14.6275

Surface and Volume Properties
Accessible surface: 491.537	Positive charged surface: 229.692	Negative charged surface: 261.845	Volume: 256.75
Hydrophobic surface: 398.204	Hydrophilic surface: 93.333

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