MMsINC Database Search


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

MMsINC code: MMs01483844

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C16H13BrO4/c1-10-2-7-13(14(18)8-10)16(20)21-9-15(19)11-3-5-12(17)6-4-11/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7275 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -5.06822	SlogP: 3.50282	Reactive groups: 0

Topological Properties
Globularity: 0.00538542	Sterimol/B1: 2.33135	Sterimol/B2: 2.50841	Sterimol/B3: 3.11333
Sterimol/B4: 5.34599	Sterimol/L: 19.1169

Surface and Volume Properties
Accessible surface: 555.014	Positive charged surface: 264.39	Negative charged surface: 290.624	Volume: 282.75
Hydrophobic surface: 443.307	Hydrophilic surface: 111.707

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.