PUBCHEM-ZINC04556840

MMsINC code: MMs03133661

• 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)=140.77 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: 0.191472
• Sterimol/B1: 2.07234
• Sterimol/B2: 3.55578
• Sterimol/B3: 6.45718
• Sterimol/B4: 10.822
• Sterimol/L: 14.8835

Surface and Volume Properties

• Accessible surface: 636.973
• Positive charged surface: 509.937
• Negative charged surface: 127.036
• Volume: 340.875
• Hydrophobic surface: 351.728
• Hydrophilic surface: 285.245

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