PUBCHEM-ZINC04095556

MMsINC code: MMs03089418

• Type: Ionized
• Formula: C₈H₁₄NO₇-
• SMILES: OC(C(NC(=O)C)C(=O)[O-])C(O)C(O)CO
• InChI: InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=44.0809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.2 g/mol
• logS: 0.7834
• SlogP: -4.684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0834899
• Sterimol/B1: 2.22477
• Sterimol/B2: 3.13352
• Sterimol/B3: 3.34356
• Sterimol/B4: 7.0027
• Sterimol/L: 12.6224

Surface and Volume Properties

• Accessible surface: 420.779
• Positive charged surface: 249.275
• Negative charged surface: 171.504
• Volume: 196.125
• Hydrophobic surface: 172.509
• Hydrophilic surface: 248.27

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1