MMsINC Database Search


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

MMsINC code: MMs02585758

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H13BrO4/c1-11-8-18(21)23-17-9-14(6-7-15(11)17)22-10-16(20)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1065 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.34142	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.00440223	Sterimol/B1: 2.07271	Sterimol/B2: 2.37632	Sterimol/B3: 2.37779
Sterimol/B4: 6.47196	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 579.81	Positive charged surface: 255.098	Negative charged surface: 324.712	Volume: 303.125
Hydrophobic surface: 466.746	Hydrophilic surface: 113.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.