MMsINC Database Search


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MMsINC code: MMs00483552

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.37 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -5.58166	SlogP: 3.63617	Reactive groups: 0

Topological Properties
Globularity: 0.0750917	Sterimol/B1: 3.31139	Sterimol/B2: 4.02351	Sterimol/B3: 4.86912
Sterimol/B4: 6.05588	Sterimol/L: 17.5709

Surface and Volume Properties
Accessible surface: 637.362	Positive charged surface: 350.189	Negative charged surface: 287.172	Volume: 356.25
Hydrophobic surface: 449.78	Hydrophilic surface: 187.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.