PUBCHEM-ZINC06037054

MMsINC code: MMs03507045

• Type: Neutral
• Formula: C₁₃H₂₃NO₉
• SMILES: O1C(CO)C(O)C(O)C(NC)C1OC(C(O)(C(O)C)C=O)C=O
• InChI: InChI=1/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/t6-,7+,8-,9-,10-,11+,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=153.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.325 g/mol
• logS: 0.94806
• SlogP: -4.0917
• Reactive groups: 1

Topological Properties

• Globularity: 0.139158
• Sterimol/B1: 3.23295
• Sterimol/B2: 4.70978
• Sterimol/B3: 4.71801
• Sterimol/B4: 5.5883
• Sterimol/L: 12.9793

Surface and Volume Properties

• Accessible surface: 510.935
• Positive charged surface: 392.963
• Negative charged surface: 117.972
• Volume: 291.5
• Hydrophobic surface: 248.2
• Hydrophilic surface: 262.735

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0