MMsINC Database Search


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MMsINC code: MMs00482678

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H20N2O6/c1-13(2)17(20-19(23)26-12-14-6-4-3-5-7-14)18(22)27-16-10-8-15(9-11-16)21(24)25/h3-11,13,17H,12H2,1-2H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5028 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.26931	SlogP: 3.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0590471	Sterimol/B1: 2.4824	Sterimol/B2: 2.96315	Sterimol/B3: 4.35487
Sterimol/B4: 8.37523	Sterimol/L: 19.5021

Surface and Volume Properties
Accessible surface: 647.227	Positive charged surface: 340.862	Negative charged surface: 306.364	Volume: 341
Hydrophobic surface: 456.873	Hydrophilic surface: 190.354

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.