MMsINC Database Search


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MMsINC code: MMs01712210

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(c1ccc(cc1COC)C(=O)C)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.635 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.63841	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.20594	Sterimol/B1: 2.36344	Sterimol/B2: 3.91895	Sterimol/B3: 5.7584
Sterimol/B4: 8.12176	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 575.389	Positive charged surface: 331.554	Negative charged surface: 243.835	Volume: 303.25
Hydrophobic surface: 349.645	Hydrophilic surface: 225.744

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.