SIAL-ZINC05274133

MMsINC code: MMs03927549

• Type: Neutral
• Formula: C₁₅H₂₃NO₁₁
• SMILES: O1C(OC(C(O)C(NC(=O)CC)C=O)C(O)CO)C(O)C(O)C=C1C(O)=O
• InChI: InChI=1/C15H23NO11/c1-2-10(21)16-6(4-17)11(22)13(8(20)5-18)27-15-12(23)7(19)3-9(26-15)14(24)25/h3-4,6-8,11-13,15,18-20,22-23H,2,5H2,1H3,(H,16,21)(H,24,25)/t6-,7-,8-,11+,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=109.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.345 g/mol
• logS: 0.24763
• SlogP: -3.774
• Reactive groups: 1

Topological Properties

• Globularity: 0.377938
• Sterimol/B1: 3.27317
• Sterimol/B2: 3.55759
• Sterimol/B3: 5.8595
• Sterimol/B4: 7.99684
• Sterimol/L: 12.168

Surface and Volume Properties

• Accessible surface: 580.753
• Positive charged surface: 382.191
• Negative charged surface: 198.561
• Volume: 331.875
• Hydrophobic surface: 188.334
• Hydrophilic surface: 392.419

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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