MMsINC Database Search


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MMsINC code: MMs01577643

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-24-13-6-4-5-12(9-13)10-18-16(20)11-25-17(21)14-7-2-3-8-15(14)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)=92.3995 kcal/mol

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

Topological Properties
Globularity: 0.0374901	Sterimol/B1: 2.28421	Sterimol/B2: 3.37859	Sterimol/B3: 5.17687
Sterimol/B4: 5.75134	Sterimol/L: 19.6562

Surface and Volume Properties
Accessible surface: 610.389	Positive charged surface: 355.385	Negative charged surface: 255.004	Volume: 307.5
Hydrophobic surface: 448.452	Hydrophilic surface: 161.937

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.