MMsINC Database Search


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MMsINC code: MMs00693178

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C13H18N2O6/c1-6-3-4-8(15(19)20)5-9(6)14-13-12(18)11(17)10(16)7(2)21-13/h3-5,7,10-14,16-18H,1-2H3/t7-,10+,11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.966 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -2.02384	SlogP: 0.14262	Reactive groups: 0

Topological Properties
Globularity: 0.167632	Sterimol/B1: 1.97216	Sterimol/B2: 3.45113	Sterimol/B3: 5.02273
Sterimol/B4: 8.09366	Sterimol/L: 12.572

Surface and Volume Properties
Accessible surface: 503.836	Positive charged surface: 289.931	Negative charged surface: 213.905	Volume: 260.875
Hydrophobic surface: 285.678	Hydrophilic surface: 218.158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.