MMsINC Database Search


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

MMsINC code: MMs00016969

Type: Neutral
Formula: C₂₀H₁₀Br₂O₅

SMILES:

Brc1c2Oc3c(ccc(O)c3Br)C3(OC(=O)c4c3cccc4)c2ccc1O

InChI:

InChI=1/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.92 kcal/mol

Physical Properties
Molecular Weight: 490.103 g/mol	logS: -7.43064	SlogP: 5.5023	Reactive groups: 0

Topological Properties
Globularity: 0.260714	Sterimol/B1: 2.42752	Sterimol/B2: 3.35478	Sterimol/B3: 6.03901
Sterimol/B4: 10.5881	Sterimol/L: 12.6983

Surface and Volume Properties
Accessible surface: 580.137	Positive charged surface: 230.328	Negative charged surface: 349.809	Volume: 347
Hydrophobic surface: 441.213	Hydrophilic surface: 138.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.