MMsINC Database Search


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MMsINC code: MMs01881380

Type: Ionized
Formula: C₁₄H₈BrO₃-

SMILES:

Brc1oc2c(c3c(cc2)cccc3)c1CC(=O)[O-]

InChI:

InChI=1/C14H9BrO3/c15-14-10(7-12(16)17)13-9-4-2-1-3-8(9)5-6-11(13)18-14/h1-6H,7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.857 kcal/mol

Physical Properties
Molecular Weight: 304.119 g/mol	logS: -6.40106	SlogP: 2.64087	Reactive groups: 0

Topological Properties
Globularity: 0.0461407	Sterimol/B1: 2.61518	Sterimol/B2: 3.29751	Sterimol/B3: 3.49986
Sterimol/B4: 6.74999	Sterimol/L: 12.2491

Surface and Volume Properties
Accessible surface: 440.312	Positive charged surface: 162.817	Negative charged surface: 262.464	Volume: 236
Hydrophobic surface: 355.704	Hydrophilic surface: 84.608

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

MMs01881379
IBS-ZINC04137172