PUBCHEM-ZINC04556910

MMsINC code: MMs03133691

• Type: Ionized
• Formula: C₉H₁₆NO₇-
• 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)/p-1/t4-,5-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=77.4459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.227 g/mol
• logS: 0.56703
• SlogP: -4.2497
• Reactive groups: 1

Topological Properties

• Globularity: 0.171349
• Sterimol/B1: 2.20049
• Sterimol/B2: 3.38716
• Sterimol/B3: 3.74883
• Sterimol/B4: 7.8953
• Sterimol/L: 11.7701

Surface and Volume Properties

• Accessible surface: 428.542
• Positive charged surface: 272.014
• Negative charged surface: 156.527
• Volume: 218.75
• Hydrophobic surface: 138.619
• Hydrophilic surface: 289.923

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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