MMsINC Database Search


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

MMsINC code: MMs01870319

Type: Neutral
Formula: C₂₀H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(Oc1c2c(cccc2)c(O)cc1CC(=O)C)=O

InChI:

InChI=1/C20H15BrO4/c1-12(22)10-14-11-18(23)16-4-2-3-5-17(16)19(14)25-20(24)13-6-8-15(21)9-7-13/h2-9,11,23H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.165 kcal/mol

Physical Properties
Molecular Weight: 399.24 g/mol	logS: -6.479	SlogP: 4.65857	Reactive groups: 1

Topological Properties
Globularity: 0.105125	Sterimol/B1: 2.40518	Sterimol/B2: 2.83411	Sterimol/B3: 4.60867
Sterimol/B4: 9.95866	Sterimol/L: 16.0639

Surface and Volume Properties
Accessible surface: 605.766	Positive charged surface: 279.052	Negative charged surface: 317.669	Volume: 330.5
Hydrophobic surface: 510.123	Hydrophilic surface: 95.643

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.