MMsINC Database Search


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

MMsINC code: MMs02630234

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)-c1cc2n(C)c(C)c(c2cc1O)C(OCC)=O

InChI:

InChI=1/C20H21NO4/c1-5-25-20(23)19-12(2)21(3)17-10-15(18(22)11-16(17)19)13-6-8-14(24-4)9-7-13/h6-11,22H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9064 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.70593	SlogP: 4.40382	Reactive groups: 0

Topological Properties
Globularity: 0.034712	Sterimol/B1: 2.16558	Sterimol/B2: 2.21526	Sterimol/B3: 4.64264
Sterimol/B4: 8.04301	Sterimol/L: 19.1417

Surface and Volume Properties
Accessible surface: 620.715	Positive charged surface: 420.179	Negative charged surface: 191.964	Volume: 333.25
Hydrophobic surface: 508.611	Hydrophilic surface: 112.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.