MMsINC Database Search


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

MMsINC code: MMs01599127

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(CC)c1cc(ccc1OC)C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)C)=O

InChI:

InChI=1/C20H22N2O8/c1-5-29-18-10-13(6-9-16(18)27-3)20(24)30-12(2)19(23)21-15-8-7-14(22(25)26)11-17(15)28-4/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.492 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -5.35883	SlogP: 3.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0392079	Sterimol/B1: 2.2411	Sterimol/B2: 2.50738	Sterimol/B3: 5.00653
Sterimol/B4: 7.70947	Sterimol/L: 20.5845

Surface and Volume Properties
Accessible surface: 717.647	Positive charged surface: 461.729	Negative charged surface: 255.919	Volume: 376.625
Hydrophobic surface: 508.807	Hydrophilic surface: 208.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.