MMsINC Database Search


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MMsINC code: MMs01525846

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O6/c1-24-15-5-3-2-4-13(15)10-18-16(20)11-25-17(21)12-6-8-14(9-7-12)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2971 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.54769	SlogP: 2.343	Reactive groups: 0

Topological Properties
Globularity: 0.0482645	Sterimol/B1: 2.29158	Sterimol/B2: 3.03631	Sterimol/B3: 4.67718
Sterimol/B4: 7.13694	Sterimol/L: 20.2062

Surface and Volume Properties
Accessible surface: 617.724	Positive charged surface: 352.611	Negative charged surface: 265.113	Volume: 309.5
Hydrophobic surface: 440.068	Hydrophilic surface: 177.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.