MMsINC Database Search


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

MMsINC code: MMs01689465

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C20H21NO5/c1-14(2)11-12-26-17-7-5-16(6-8-17)19(22)9-3-15-4-10-20(23)18(13-15)21(24)25/h3-10,13-14,23H,11-12H2,1-2H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.563 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -6.00159	SlogP: 4.6214	Reactive groups: 1

Topological Properties
Globularity: 0.0109389	Sterimol/B1: 2.33898	Sterimol/B2: 2.86461	Sterimol/B3: 3.84916
Sterimol/B4: 7.67315	Sterimol/L: 20.8981

Surface and Volume Properties
Accessible surface: 641.971	Positive charged surface: 345.957	Negative charged surface: 296.015	Volume: 339.5
Hydrophobic surface: 442.41	Hydrophilic surface: 199.561

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.