MMsINC Database Search


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MMsINC code: MMs01930004

Type: Ionized
Formula: C₁₇H₁₀BrO₅-

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(OCC(=O)[O-])c2)C/1=O

InChI:

InChI=1/C17H11BrO5/c18-13-4-2-1-3-10(13)7-15-17(21)12-6-5-11(8-14(12)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)/p-1/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0046 kcal/mol

Physical Properties
Molecular Weight: 374.166 g/mol	logS: -5.94555	SlogP: 2.194	Reactive groups: 1

Topological Properties
Globularity: 0.0434999	Sterimol/B1: 2.39008	Sterimol/B2: 2.6418	Sterimol/B3: 5.39255
Sterimol/B4: 6.98168	Sterimol/L: 16.0817

Surface and Volume Properties
Accessible surface: 556.882	Positive charged surface: 240.868	Negative charged surface: 316.014	Volume: 293.5
Hydrophobic surface: 410.849	Hydrophilic surface: 146.033

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:

MMs01930003
IBS-ZINC05206366