MMsINC Database Search


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MMsINC code: MMs01557127

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.392 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -5.35883	SlogP: 3.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0156754	Sterimol/B1: 2.5679	Sterimol/B2: 2.98781	Sterimol/B3: 3.53364
Sterimol/B4: 9.30746	Sterimol/L: 20.416

Surface and Volume Properties
Accessible surface: 733.757	Positive charged surface: 471.987	Negative charged surface: 261.77	Volume: 375.25
Hydrophobic surface: 507.164	Hydrophilic surface: 226.593

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

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Ions/Tautomers related molecules: no related molecules available.