PUBCHEM-ZINC04530266

MMsINC code: MMs03129387

• Type: Ionized
• Formula: C₈H₁₄NO₈-
• 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)/p-1/t3-,5+,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=52.6588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 252.199 g/mol
• logS: 0.9933
• SlogP: -5.7116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680309
• Sterimol/B1: 2.61906
• Sterimol/B2: 3.33935
• Sterimol/B3: 3.83647
• Sterimol/B4: 4.86408
• Sterimol/L: 14.7051

Surface and Volume Properties

• Accessible surface: 438.082
• Positive charged surface: 266.994
• Negative charged surface: 171.088
• Volume: 204.875
• Hydrophobic surface: 144.455
• Hydrophilic surface: 293.627

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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