MMsINC Database Search


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

MMsINC code: MMs03227385

Type: Neutral
Formula: C₂₁H₂₂N₂O₇

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCC(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C21H22N2O7/c1-2-3-11-29-18-9-7-15(8-10-18)21(26)22-13-20(25)30-14-19(24)16-5-4-6-17(12-16)23(27)28/h4-10,12H,2-3,11,13-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.272 kcal/mol

Physical Properties
Molecular Weight: 414.414 g/mol	logS: -5.92324	SlogP: 2.9296	Reactive groups: 1

Topological Properties
Globularity: 0.00416246	Sterimol/B1: 2.3752	Sterimol/B2: 2.37737	Sterimol/B3: 2.64016
Sterimol/B4: 8.35026	Sterimol/L: 25.1327

Surface and Volume Properties
Accessible surface: 740.267	Positive charged surface: 415.929	Negative charged surface: 324.338	Volume: 380.25
Hydrophobic surface: 500.197	Hydrophilic surface: 240.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.