PUBCHEM-ZINC04097421

MMsINC code: MMs03090403

• Type: Neutral
• Formula: C₁₃H₂₃NO₉
• SMILES: O1C(CO)C(O)C(O)C(NC)C1OC1C(O)(C=O)C(OC1O)C
• InChI: InChI=1/C13H23NO9/c1-5-13(20,4-16)10(11(19)21-5)23-12-7(14-2)9(18)8(17)6(3-15)22-12/h4-12,14-15,17-20H,3H2,1-2H3/t5-,6-,7-,8-,9-,10-,11+,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=131.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.325 g/mol
• logS: 0.8084
• SlogP: -3.9343
• Reactive groups: 1

Topological Properties

• Globularity: 0.262942
• Sterimol/B1: 2.06292
• Sterimol/B2: 4.72403
• Sterimol/B3: 5.30948
• Sterimol/B4: 7.08068
• Sterimol/L: 11.6498

Surface and Volume Properties

• Accessible surface: 510.239
• Positive charged surface: 385.008
• Negative charged surface: 125.231
• Volume: 289.125
• Hydrophobic surface: 236.892
• Hydrophilic surface: 273.347

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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