MMsINC Database Search


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MMsINC code: MMs01246436

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8664 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.93086	SlogP: 2.789	Reactive groups: 0

Topological Properties
Globularity: 0.0100044	Sterimol/B1: 2.67211	Sterimol/B2: 3.11252	Sterimol/B3: 3.54037
Sterimol/B4: 5.14948	Sterimol/L: 22.0123

Surface and Volume Properties
Accessible surface: 618.451	Positive charged surface: 340.662	Negative charged surface: 277.789	Volume: 306
Hydrophobic surface: 420.03	Hydrophilic surface: 198.421

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.