MMsINC Database Search


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MMsINC code: MMs00104510

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1c2c(OCC1C(NC(=O)c1ccc([N+](=O)[O-])cc1)C)cccc2

InChI:

InChI=1/C17H16N2O5/c1-11(16-10-23-14-4-2-3-5-15(14)24-16)18-17(20)12-6-8-13(9-7-12)19(21)22/h2-9,11,16H,10H2,1H3,(H,18,20)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0671 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.69239	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0922943	Sterimol/B1: 2.23531	Sterimol/B2: 2.56368	Sterimol/B3: 5.30165
Sterimol/B4: 8.27674	Sterimol/L: 16.3461

Surface and Volume Properties
Accessible surface: 556.921	Positive charged surface: 290.534	Negative charged surface: 266.387	Volume: 293.875
Hydrophobic surface: 412.511	Hydrophilic surface: 144.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.