MMsINC Database Search


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

MMsINC code: MMs03067375

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7873 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.15411	SlogP: 4.42304	Reactive groups: 0

Topological Properties
Globularity: 0.230413	Sterimol/B1: 2.2333	Sterimol/B2: 4.50304	Sterimol/B3: 6.17954
Sterimol/B4: 6.31044	Sterimol/L: 12.9661

Surface and Volume Properties
Accessible surface: 564.048	Positive charged surface: 357.779	Negative charged surface: 202.743	Volume: 321.5
Hydrophobic surface: 453.769	Hydrophilic surface: 110.279

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: no related molecules available.