PUBCHEM-ZINC04825403

MMsINC code: MMs03175966

• Type: Neutral
• Formula: C₁₀H₁₉NO₉
• SMILES: OC(C(O)C(O)CO)C(O)CN(CC(O)=O)CC(O)=O
• InChI: InChI=1/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/t5-,6+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=122.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.26 g/mol
• logS: 1.53259
• SlogP: -4.1065
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809872
• Sterimol/B1: 2.87297
• Sterimol/B2: 3.99786
• Sterimol/B3: 4.69175
• Sterimol/B4: 5.56251
• Sterimol/L: 14.5693

Surface and Volume Properties

• Accessible surface: 501.555
• Positive charged surface: 339.547
• Negative charged surface: 162.008
• Volume: 248.125
• Hydrophobic surface: 155.926
• Hydrophilic surface: 345.629

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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