MMsINC Database Search


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MMsINC code: MMs00447144

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C16H16N2O5/c19-10-14(17-9-12-3-1-2-4-15(12)20)16(21)11-5-7-13(8-6-11)18(22)23/h1-9,14,16,19-21H,10H2/b17-9+/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.182 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.27686	SlogP: 1.9093	Reactive groups: 0

Topological Properties
Globularity: 0.201359	Sterimol/B1: 2.85521	Sterimol/B2: 4.57971	Sterimol/B3: 5.14719
Sterimol/B4: 7.72161	Sterimol/L: 12.6395

Surface and Volume Properties
Accessible surface: 527.291	Positive charged surface: 293.219	Negative charged surface: 234.072	Volume: 286.375
Hydrophobic surface: 347.809	Hydrophilic surface: 179.482

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.