MMsINC Database Search


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

MMsINC code: MMs03067464

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cccc3C(C)C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C20H20BrNO3/c1-11(2)13-5-4-6-14-15(10-18(23)24)20(22-19(13)14)16-9-12(21)7-8-17(16)25-3/h4-9,11,22H,10H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7708 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -6.43251	SlogP: 5.35647	Reactive groups: 0

Topological Properties
Globularity: 0.146506	Sterimol/B1: 2.34211	Sterimol/B2: 5.84744	Sterimol/B3: 5.99829
Sterimol/B4: 6.31162	Sterimol/L: 13.6383

Surface and Volume Properties
Accessible surface: 601.175	Positive charged surface: 342.394	Negative charged surface: 254.801	Volume: 348.375
Hydrophobic surface: 482.526	Hydrophilic surface: 118.649

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.