PUBCHEM-ZINC04556909

MMsINC code: MMs03133688

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=85.671 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: 0.188199
• Sterimol/B1: 2.88995
• Sterimol/B2: 4.10067
• Sterimol/B3: 4.66745
• Sterimol/B4: 6.60593
• Sterimol/L: 11.2585

Surface and Volume Properties

• Accessible surface: 440.713
• Positive charged surface: 285.96
• Negative charged surface: 154.753
• Volume: 219.125
• Hydrophobic surface: 116.524
• Hydrophilic surface: 324.189

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