PUBCHEM-ZINC06169888

MMsINC code: MMs03578210

• 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)=99.6101 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: 0.234022
• Sterimol/B1: 2.23553
• Sterimol/B2: 2.68111
• Sterimol/B3: 5.08053
• Sterimol/B4: 7.03547
• Sterimol/L: 12.1672

Surface and Volume Properties

• Accessible surface: 454.225
• Positive charged surface: 348.803
• Negative charged surface: 105.421
• Volume: 237.625
• Hydrophobic surface: 182.302
• Hydrophilic surface: 271.923

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