MMsINC Database Search


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

MMsINC code: MMs01579428

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C(C(=O)c1c2c([nH]c1C)cccc2)
C

InChI:

InChI=1/C20H18N2O5/c1-11-8-9-14(10-17(11)22(25)26)20(24)27-13(3)19(23)18-12(2)21-16-7-5-4-6-15(16)18/h4-10,13,21H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.853 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.74706	SlogP: 4.12114	Reactive groups: 0

Topological Properties
Globularity: 0.0580827	Sterimol/B1: 2.87541	Sterimol/B2: 4.25049	Sterimol/B3: 5.59178
Sterimol/B4: 5.64772	Sterimol/L: 18.5733

Surface and Volume Properties
Accessible surface: 621.432	Positive charged surface: 302.976	Negative charged surface: 314.756	Volume: 336.25
Hydrophobic surface: 444.15	Hydrophilic surface: 177.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.