PUBCHEM-ZINC04530266

MMsINC code: MMs03129386

• Type: Neutral
• Formula: C₈H₁₅NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NCC(O)=O
• InChI: InChI=1/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5+,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=82.851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 253.207 g/mol
• logS: 1.25375
• SlogP: -4.3769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609049
• Sterimol/B1: 3.02011
• Sterimol/B2: 3.04636
• Sterimol/B3: 3.65659
• Sterimol/B4: 5.06245
• Sterimol/L: 14.7975

Surface and Volume Properties

• Accessible surface: 445.17
• Positive charged surface: 294.048
• Negative charged surface: 151.123
• Volume: 207.625
• Hydrophobic surface: 123.292
• Hydrophilic surface: 321.878

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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