MMsINC Database Search


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MMsINC code: MMs03625625

Type: Ionized
Formula: C₁₆H₁₂BrO₅-

SMILES:

Brc1cc(C(=O)[O-])c(OCc2cc(ccc2OC)C=O)cc1

InChI:

InChI=1/C16H13BrO5/c1-21-14-4-2-10(8-18)6-11(14)9-22-15-5-3-12(17)7-13(15)16(19)20/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4056 kcal/mol

Physical Properties
Molecular Weight: 364.171 g/mol	logS: -4.57989	SlogP: 2.4791	Reactive groups: 1

Topological Properties
Globularity: 0.0273194	Sterimol/B1: 2.41507	Sterimol/B2: 2.91101	Sterimol/B3: 3.23635
Sterimol/B4: 8.64728	Sterimol/L: 15.5165

Surface and Volume Properties
Accessible surface: 549.747	Positive charged surface: 270.016	Negative charged surface: 279.731	Volume: 292.625
Hydrophobic surface: 404.115	Hydrophilic surface: 145.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03625624
PUBCHEM-ZINC06230699