MMsINC Database Search


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MMsINC code: MMs02313476

Type: Ionized
Formula: C₁₃H₁₆BrO₄-

SMILES:

Brc1cc(cc(OC)c1OC)CCCCC(=O)[O-]

InChI:

InChI=1/C13H17BrO4/c1-17-11-8-9(5-3-4-6-12(15)16)7-10(14)13(11)18-2/h7-8H,3-6H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4957 kcal/mol

Physical Properties
Molecular Weight: 316.171 g/mol	logS: -3.77971	SlogP: 1.92897	Reactive groups: 0

Topological Properties
Globularity: 0.0508947	Sterimol/B1: 2.1787	Sterimol/B2: 2.83415	Sterimol/B3: 3.34522
Sterimol/B4: 8.67946	Sterimol/L: 16.2395

Surface and Volume Properties
Accessible surface: 529.976	Positive charged surface: 326.896	Negative charged surface: 203.081	Volume: 266
Hydrophobic surface: 418.593	Hydrophilic surface: 111.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02313475
NCID-ZINC01678802