MMsINC Database Search


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

MMsINC code: MMs00787674

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H20N2O6/c1-4-22-13(3)19(21(25)28-5-2)17-12-16(10-11-18(17)22)29-20(24)14-6-8-15(9-7-14)23(26)27/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.523 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -5.82262	SlogP: 4.54012	Reactive groups: 0

Topological Properties
Globularity: 0.0626403	Sterimol/B1: 2.39868	Sterimol/B2: 2.56204	Sterimol/B3: 4.92944
Sterimol/B4: 10.4139	Sterimol/L: 18.1122

Surface and Volume Properties
Accessible surface: 688.123	Positive charged surface: 367.068	Negative charged surface: 315.597	Volume: 365.125
Hydrophobic surface: 493.647	Hydrophilic surface: 194.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.