PUBCHEM-ZINC04556841

MMsINC code: MMs03133662

• Type: Neutral
• Formula: C₁₅H₂₇NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC1OC(OC)C(O)C(O)C1O
• InChI: InChI=1/C15H27NO11/c1-5(18)16-8-11(21)9(19)6(3-17)26-14(8)25-4-7-10(20)12(22)13(23)15(24-2)27-7/h6-15,17,19-23H,3-4H2,1-2H3,(H,16,18)/t6-,7+,8+,9+,10-,11+,12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=134.012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.377 g/mol
• logS: 0.81507
• SlogP: -4.5993
• Reactive groups: 0

Topological Properties

• Globularity: 0.159909
• Sterimol/B1: 2.38993
• Sterimol/B2: 4.05147
• Sterimol/B3: 4.33784
• Sterimol/B4: 8.9969
• Sterimol/L: 14.5585

Surface and Volume Properties

• Accessible surface: 624.297
• Positive charged surface: 492.586
• Negative charged surface: 131.711
• Volume: 341.25
• Hydrophobic surface: 339.35
• Hydrophilic surface: 284.947

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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