MMsINC Database Search


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

MMsINC code: MMs01488595

Type: Neutral
Formula: C₁₇H₁₅BrO₅

SMILES:

Brc1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H15BrO5/c1-21-13-7-8-14(16(9-13)22-2)15(19)10-23-17(20)11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6094 kcal/mol

Physical Properties
Molecular Weight: 379.206 g/mol	logS: -5.05701	SlogP: 3.506	Reactive groups: 0

Topological Properties
Globularity: 0.0059889	Sterimol/B1: 1.97002	Sterimol/B2: 2.37607	Sterimol/B3: 2.37667
Sterimol/B4: 8.03765	Sterimol/L: 19.752

Surface and Volume Properties
Accessible surface: 606.319	Positive charged surface: 351.806	Negative charged surface: 254.513	Volume: 311.75
Hydrophobic surface: 522.136	Hydrophilic surface: 84.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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.