PUBCHEM-ZINC04556842

MMsINC code: MMs03133663

• 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)=135.536 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: 0.199302
• Sterimol/B1: 2.08602
• Sterimol/B2: 3.74539
• Sterimol/B3: 6.26727
• Sterimol/B4: 10.8036
• Sterimol/L: 14.3763

Surface and Volume Properties

• Accessible surface: 633.616
• Positive charged surface: 510.981
• Negative charged surface: 122.635
• Volume: 339.5
• Hydrophobic surface: 354.2
• Hydrophilic surface: 279.416

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