MMsINC Database Search


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MMsINC code: MMs00796216

Type: Ionized
Formula: C₁₅H₁₄BrO₅-

SMILES:

Brc1cc2oc(C(C)(C)C)c(c2cc1OC(=O)C)C(=O)[O-]

InChI:

InChI=1/C15H15BrO5/c1-7(17)20-11-5-8-10(6-9(11)16)21-13(15(2,3)4)12(8)14(18)19/h5-6H,1-4H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7436 kcal/mol

Physical Properties
Molecular Weight: 354.176 g/mol	logS: -5.42267	SlogP: 2.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0606471	Sterimol/B1: 3.54116	Sterimol/B2: 3.66839	Sterimol/B3: 4.13172
Sterimol/B4: 5.9359	Sterimol/L: 14.7288

Surface and Volume Properties
Accessible surface: 532.001	Positive charged surface: 253.128	Negative charged surface: 273.058	Volume: 285.125
Hydrophobic surface: 373.861	Hydrophilic surface: 158.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00796215
CHEMBRIDGE-ZINC04834248