MMsINC Database Search


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

MMsINC code: MMs00211297

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

Oc1cc2c(n(CC(O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H20N2O6/c1-3-28-20(25)19-12(2)21(17-9-8-15(23)10-16(17)19)11-18(24)13-4-6-14(7-5-13)22(26)27/h4-10,18,23-24H,3,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5735 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.58476	SlogP: 3.83572	Reactive groups: 0

Topological Properties
Globularity: 0.048219	Sterimol/B1: 2.20408	Sterimol/B2: 2.20739	Sterimol/B3: 5.0952
Sterimol/B4: 9.07582	Sterimol/L: 18.4595

Surface and Volume Properties
Accessible surface: 637.501	Positive charged surface: 328.949	Negative charged surface: 302.799	Volume: 350.75
Hydrophobic surface: 419.74	Hydrophilic surface: 217.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.