MMsINC Database Search


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MMsINC code: MMs00542882

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc(C)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C13H18N2O6/c1-6-3-8(9(15(19)20)4-7(6)2)14-13-12(18)11(17)10(16)5-21-13/h3-4,10-14,16-18H,5H2,1-2H3/t10-,11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.915 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -2.484	SlogP: 0.06254	Reactive groups: 0

Topological Properties
Globularity: 0.0700628	Sterimol/B1: 2.09997	Sterimol/B2: 3.24665	Sterimol/B3: 3.81226
Sterimol/B4: 8.22299	Sterimol/L: 14.0328

Surface and Volume Properties
Accessible surface: 497.993	Positive charged surface: 309.204	Negative charged surface: 188.789	Volume: 259.125
Hydrophobic surface: 302.137	Hydrophilic surface: 195.856

Pharmacophoric Properties
Hydrogen bond donors: 4	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.