MMsINC Database Search


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MMsINC code: MMs03204819

Type: Tautomer
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1ccc(cc1)-c1ccc(cc1)C(=O)CC(=O)C(O)=O

InChI:

InChI=1/C16H11BrO4/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(18)9-15(19)16(20)21/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1808 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.41567	SlogP: 3.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0027644	Sterimol/B1: 2.37219	Sterimol/B2: 2.37792	Sterimol/B3: 2.72995
Sterimol/B4: 5.5815	Sterimol/L: 19.1999

Surface and Volume Properties
Accessible surface: 529.516	Positive charged surface: 209.822	Negative charged surface: 308.623	Volume: 276.625
Hydrophobic surface: 364.697	Hydrophilic surface: 164.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03204818
PUBCHEM-ZINC05117231