PUBCHEM-ZINC03869569

MMsINC code: MMs03078668

• Type: Neutral
• Formula: C₁₆H₂₃N₂O₆+
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1[n+]1cc(ccc1)C1N(CCC1)C
• InChI: InChI=1/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10-,11-,12+,13-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=104.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.368 g/mol
• logS: 0.01938
• SlogP: -1.0035
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945653
• Sterimol/B1: 2.15438
• Sterimol/B2: 2.98322
• Sterimol/B3: 6.0367
• Sterimol/B4: 6.19222
• Sterimol/L: 15.6817

Surface and Volume Properties

• Accessible surface: 568.532
• Positive charged surface: 443.434
• Negative charged surface: 125.098
• Volume: 312.625
• Hydrophobic surface: 351.455
• Hydrophilic surface: 217.077

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1