PUBCHEM-ZINC06169882

MMsINC code: MMs03578202

• Type: Neutral
• Formula: C₁₀H₁₉NO₈
• SMILES: O1C(C(O)C(O)CO)C(N)C(O)CC1(OC)C(O)=O
• InChI: InChI=1/C10H19NO8/c1-18-10(9(16)17)2-4(13)6(11)8(19-10)7(15)5(14)3-12/h4-8,12-15H,2-3,11H2,1H3,(H,16,17)/t4-,5-,6+,7-,8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=105.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.261 g/mol
• logS: 0.84057
• SlogP: -3.3951
• Reactive groups: 0

Topological Properties

• Globularity: 0.238496
• Sterimol/B1: 2.18243
• Sterimol/B2: 2.22993
• Sterimol/B3: 4.93855
• Sterimol/B4: 7.39212
• Sterimol/L: 11.9894

Surface and Volume Properties

• Accessible surface: 451.526
• Positive charged surface: 352.623
• Negative charged surface: 98.9028
• Volume: 236.25
• Hydrophobic surface: 199.775
• Hydrophilic surface: 251.751

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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