MMsINC Database Search


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

MMsINC code: MMs00515915

Type: Neutral
Formula: C₁₉H₁₁BrO₄

SMILES:

Brc1ccc(cc1)\C=C\1/c2c3OC(=O)C=C(c3ccc2OC/1=O)C

InChI:

InChI=1/C19H11BrO4/c1-10-8-16(21)24-18-13(10)6-7-15-17(18)14(19(22)23-15)9-11-2-4-12(20)5-3-11/h2-9H,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.672 kcal/mol

Physical Properties
Molecular Weight: 383.197 g/mol	logS: -7.3554	SlogP: 4.231	Reactive groups: 0

Topological Properties
Globularity: 0.0220234	Sterimol/B1: 2.8101	Sterimol/B2: 2.88296	Sterimol/B3: 5.07138
Sterimol/B4: 5.31733	Sterimol/L: 17.5087

Surface and Volume Properties
Accessible surface: 551.476	Positive charged surface: 245.78	Negative charged surface: 305.696	Volume: 304.375
Hydrophobic surface: 440.451	Hydrophilic surface: 111.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.