MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03368562

Type: Neutral
Formula: C₁₈H₁₃BrO₆

SMILES:

Brc1cc(C(OCC2=CC(Oc3c2ccc(OC)c3)=O)=O)c(O)cc1

InChI:

InChI=1/C18H13BrO6/c1-23-12-3-4-13-10(6-17(21)25-16(13)8-12)9-24-18(22)14-7-11(19)2-5-15(14)20/h2-8,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8899 kcal/mol

Physical Properties
Molecular Weight: 405.2 g/mol	logS: -5.73548	SlogP: 3.3227	Reactive groups: 0

Topological Properties
Globularity: 0.00502465	Sterimol/B1: 2.36055	Sterimol/B2: 2.40448	Sterimol/B3: 3.23457
Sterimol/B4: 7.28558	Sterimol/L: 18.4867

Surface and Volume Properties
Accessible surface: 605.224	Positive charged surface: 305.051	Negative charged surface: 300.173	Volume: 317.75
Hydrophobic surface: 450.3	Hydrophilic surface: 154.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.