PUBCHEM-ZINC04544987

MMsINC code: MMs03131778

• Type: Neutral
• Formula: C₉H₁₇NO₈
• SMILES: OC(C(N)C(O)CC(=O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5-,6-,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=96.6961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.234 g/mol
• logS: 1.52169
• SlogP: -4.2066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738586
• Sterimol/B1: 3.22748
• Sterimol/B2: 3.27042
• Sterimol/B3: 3.66076
• Sterimol/B4: 3.83967
• Sterimol/L: 16.6312

Surface and Volume Properties

• Accessible surface: 462.287
• Positive charged surface: 303.573
• Negative charged surface: 158.714
• Volume: 223.625
• Hydrophobic surface: 110.428
• Hydrophilic surface: 351.859

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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