MMsINC Database Search


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MMsINC code: MMs03707194

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1N1CCc2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C13H16N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-2,5,10-13,16-18H,3-4,6H2/t10-,11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.547 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -1.85098	SlogP: -0.60373	Reactive groups: 0

Topological Properties
Globularity: 0.10816	Sterimol/B1: 3.00775	Sterimol/B2: 3.97453	Sterimol/B3: 4.93916
Sterimol/B4: 5.19128	Sterimol/L: 13.398

Surface and Volume Properties
Accessible surface: 485.315	Positive charged surface: 312.506	Negative charged surface: 172.81	Volume: 252.125
Hydrophobic surface: 272.173	Hydrophilic surface: 213.142

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.