NCID-ZINC05201849

MMsINC code: MMs02447731

• Type: Neutral
• Formula: C₁₆H₃₀N₂O₁₀
• SMILES: OC(C(N1CCN(CC1)C(C(O)C(O)C(O)CO)C=O)C=O)C(O)C(O)CO
• InChI: InChI=1/C16H30N2O10/c19-5-9(13(25)15(27)11(23)7-21)17-1-2-18(4-3-17)10(6-20)14(26)16(28)12(24)8-22/h5-6,9-16,21-28H,1-4,7-8H2/t9-,10-,11+,12+,13-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=218.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.42 g/mol
• logS: 2.02006
• SlogP: -6.111
• Reactive groups: 1

Topological Properties

• Globularity: 0.065804
• Sterimol/B1: 2.53396
• Sterimol/B2: 2.88043
• Sterimol/B3: 4.41272
• Sterimol/B4: 8.31707
• Sterimol/L: 16.3773

Surface and Volume Properties

• Accessible surface: 631.241
• Positive charged surface: 459.81
• Negative charged surface: 171.432
• Volume: 358
• Hydrophobic surface: 261.837
• Hydrophilic surface: 369.404

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0