PUBCHEM-ZINC06625899

MMsINC code: MMs03828066

• Type: Neutral
• Formula: C₁₆H₂₁N₂O₈+
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1[n+]1cc(ccc1)C1N(C)C(=O)C(O)C1
• InChI: InChI=1/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/p+1/t8-,9-,10-,11+,12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=115.032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.35 g/mol
• logS: 0.255
• SlogP: -2.5061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771338
• Sterimol/B1: 2.27318
• Sterimol/B2: 2.57543
• Sterimol/B3: 5.03395
• Sterimol/B4: 6.9411
• Sterimol/L: 16.2099

Surface and Volume Properties

• Accessible surface: 584.211
• Positive charged surface: 426.223
• Negative charged surface: 157.988
• Volume: 316.875
• Hydrophobic surface: 278.471
• Hydrophilic surface: 305.74

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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