MMsINC Database Search


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MMsINC code: MMs01246414

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C17H16N2O6/c1-11-14(4-3-5-15(11)19(22)23)17(21)25-10-16(20)18-12-6-8-13(24-2)9-7-12/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.998 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.76412	SlogP: 2.70732	Reactive groups: 0

Topological Properties
Globularity: 0.0130172	Sterimol/B1: 2.01498	Sterimol/B2: 2.96635	Sterimol/B3: 3.07505
Sterimol/B4: 6.77077	Sterimol/L: 20.7431

Surface and Volume Properties
Accessible surface: 587.946	Positive charged surface: 346.37	Negative charged surface: 241.576	Volume: 304.75
Hydrophobic surface: 434.812	Hydrophilic surface: 153.134

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.