PUBCHEM-ZINC04556908

MMsINC code: MMs03133686

• Type: Neutral
• Formula: C₉H₁₇NO₇
• SMILES: O(C(C(N)C=O)C(O)C(O)CO)C(C(O)=O)C
• InChI: InChI=1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5-,6-,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=91.739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.235 g/mol
• logS: 0.82748
• SlogP: -2.915
• Reactive groups: 1

Topological Properties

• Globularity: 0.19645
• Sterimol/B1: 2.20177
• Sterimol/B2: 4.45038
• Sterimol/B3: 4.79259
• Sterimol/B4: 5.43829
• Sterimol/L: 11.1875

Surface and Volume Properties

• Accessible surface: 432.449
• Positive charged surface: 289.652
• Negative charged surface: 142.797
• Volume: 217.25
• Hydrophobic surface: 129.669
• Hydrophilic surface: 302.78

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1