MMsINC Database Search


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

MMsINC code: MMs00874186

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C=C(c1c2)CCC

InChI:

InChI=1/C20H15BrO3/c1-2-3-13-8-20(22)24-19-10-18-16(9-15(13)19)17(11-23-18)12-4-6-14(21)7-5-12/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8444 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -9.09394	SlogP: 5.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0750529	Sterimol/B1: 2.03548	Sterimol/B2: 2.46518	Sterimol/B3: 4.23431
Sterimol/B4: 9.4462	Sterimol/L: 15.4728

Surface and Volume Properties
Accessible surface: 582	Positive charged surface: 267.835	Negative charged surface: 308.749	Volume: 323.625
Hydrophobic surface: 477.969	Hydrophilic surface: 104.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.