MMsINC Database Search


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MMsINC code: MMs00535439

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NCCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8474 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.59008	SlogP: 3.04152	Reactive groups: 1

Topological Properties
Globularity: 0.0123939	Sterimol/B1: 2.4573	Sterimol/B2: 3.07286	Sterimol/B3: 3.14892
Sterimol/B4: 8.21738	Sterimol/L: 21.4132

Surface and Volume Properties
Accessible surface: 646.73	Positive charged surface: 385.527	Negative charged surface: 261.203	Volume: 344.125
Hydrophobic surface: 502.148	Hydrophilic surface: 144.582

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