MMsINC Database Search


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MMsINC code: MMs01599128

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.577 kcal/mol

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

Topological Properties
Globularity: 0.0463195	Sterimol/B1: 2.59623	Sterimol/B2: 2.62996	Sterimol/B3: 5.66455
Sterimol/B4: 8.13584	Sterimol/L: 20.2789

Surface and Volume Properties
Accessible surface: 716.215	Positive charged surface: 460.302	Negative charged surface: 255.914	Volume: 377.375
Hydrophobic surface: 507.969	Hydrophilic surface: 208.246

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

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Ions/Tautomers related molecules: no related molecules available.