MMsINC Database Search


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

MMsINC code: MMs03068432

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H21NO4/c1-3-24-13-9-10-17-15(11-13)16(12-19(22)23)20(21-17)14-7-5-6-8-18(14)25-4-2/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)=88.6139 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.85601	SlogP: 4.25937	Reactive groups: 0

Topological Properties
Globularity: 0.0848688	Sterimol/B1: 3.72254	Sterimol/B2: 4.11455	Sterimol/B3: 4.49001
Sterimol/B4: 6.1126	Sterimol/L: 17.1638

Surface and Volume Properties
Accessible surface: 584.231	Positive charged surface: 383.315	Negative charged surface: 197.047	Volume: 328.625
Hydrophobic surface: 457.157	Hydrophilic surface: 127.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.