MMsINC Database Search


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

MMsINC code: MMs03067239

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C

InChI:

InChI=1/C20H21NO3/c1-4-24-16-8-6-5-7-14(16)20-15(11-17(22)23)18-12(2)9-10-13(3)19(18)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9153 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.11281	SlogP: 4.47751	Reactive groups: 0

Topological Properties
Globularity: 0.327645	Sterimol/B1: 2.14828	Sterimol/B2: 2.98959	Sterimol/B3: 6.71252
Sterimol/B4: 8.31921	Sterimol/L: 13.5113

Surface and Volume Properties
Accessible surface: 579.326	Positive charged surface: 353.809	Negative charged surface: 221.405	Volume: 322.5
Hydrophobic surface: 460.274	Hydrophilic surface: 119.052

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03067240
PUBCHEM-ZINC03742287