MMsINC Database Search


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

MMsINC code: MMs01755525

Type: Neutral
Formula: C₂₁H₂₁BrO₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1cc(ccc1C)C)C(OCC)=O

InChI:

InChI=1/C21H21BrO4/c1-5-24-21(23)20-14(4)26-18-10-17(22)19(9-16(18)20)25-11-15-8-12(2)6-7-13(15)3/h6-10H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4004 kcal/mol

Physical Properties
Molecular Weight: 417.299 g/mol	logS: -7.70905	SlogP: 6.14266	Reactive groups: 0

Topological Properties
Globularity: 0.0311091	Sterimol/B1: 2.09406	Sterimol/B2: 2.51465	Sterimol/B3: 4.8356
Sterimol/B4: 9.98975	Sterimol/L: 16.6577

Surface and Volume Properties
Accessible surface: 673.061	Positive charged surface: 355.927	Negative charged surface: 311.381	Volume: 366.875
Hydrophobic surface: 602.957	Hydrophilic surface: 70.104

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.