MMsINC Database Search


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MMsINC code: MMs03195450

Type: Tautomer
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(=O)CC(=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/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0241 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -4.3994	SlogP: 3.6104	Reactive groups: 0

Topological Properties
Globularity: 0.00527448	Sterimol/B1: 2.36178	Sterimol/B2: 2.38716	Sterimol/B3: 2.56231
Sterimol/B4: 5.90799	Sterimol/L: 16.5161

Surface and Volume Properties
Accessible surface: 496.858	Positive charged surface: 225.211	Negative charged surface: 271.648	Volume: 259.625
Hydrophobic surface: 401.502	Hydrophilic surface: 95.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03195449
PUBCHEM-ZINC05061652