PUBCHEM-ZINC04546322

MMsINC code: MMs03131854

• Type: Neutral
• Formula: C₁₄H₂₁NO₁₁
• SMILES: O1C(OC(C(O)C(NC(=O)C)C=O)C(O)CO)C(O)C(O)C=C1C(O)=O
• InChI: InChI=1/C14H21NO11/c1-5(18)15-6(3-16)10(21)12(8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24/h2-3,6-8,10-12,14,17,19-22H,4H2,1H3,(H,15,18)(H,23,24)/t6-,7+,8+,10+,11+,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=139.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.318 g/mol
• logS: 0.4494
• SlogP: -4.1641
• Reactive groups: 1

Topological Properties

• Globularity: 0.4346
• Sterimol/B1: 2.20444
• Sterimol/B2: 2.65662
• Sterimol/B3: 7.10226
• Sterimol/B4: 8.70435
• Sterimol/L: 11.8851

Surface and Volume Properties

• Accessible surface: 547.541
• Positive charged surface: 357.945
• Negative charged surface: 189.597
• Volume: 311.375
• Hydrophobic surface: 194.015
• Hydrophilic surface: 353.526

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