MMsINC Database Search


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MMsINC code: MMs00643416

Type: Ionized
Formula: C₁₁H₇Br₂O₄-

SMILES:

Brc1c2oc(C(=O)[O-])c(c2cc(Br)c1OC)C

InChI:

InChI=1/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2735 kcal/mol

Physical Properties
Molecular Weight: 362.981 g/mol	logS: -5.60461	SlogP: 2.63832	Reactive groups: 0

Topological Properties
Globularity: 0.0355384	Sterimol/B1: 2.459	Sterimol/B2: 3.11932	Sterimol/B3: 3.55387
Sterimol/B4: 6.47614	Sterimol/L: 13.0812

Surface and Volume Properties
Accessible surface: 458.738	Positive charged surface: 168.69	Negative charged surface: 284.647	Volume: 241.125
Hydrophobic surface: 358.571	Hydrophilic surface: 100.167

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:

MMs00643415
CHEMBRIDGE-ZINC00754150