MMsINC Database Search


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MMsINC code: MMs00077873

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O1c2c(OCC1CNC(=O)c1cc([N+](=O)[O-])c(OC)cc1)cccc2

InChI:

InChI=1/C17H16N2O6/c1-23-14-7-6-11(8-13(14)19(21)22)17(20)18-9-12-10-24-15-4-2-3-5-16(15)25-12/h2-8,12H,9-10H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.816 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.41556	SlogP: 2.1732	Reactive groups: 0

Topological Properties
Globularity: 0.0285037	Sterimol/B1: 2.26162	Sterimol/B2: 2.48821	Sterimol/B3: 3.63375
Sterimol/B4: 7.32548	Sterimol/L: 17.562

Surface and Volume Properties
Accessible surface: 592.235	Positive charged surface: 357.607	Negative charged surface: 234.628	Volume: 303.625
Hydrophobic surface: 454.53	Hydrophilic surface: 137.705

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

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.