PUBCHEM-ZINC05167360

MMsINC code: MMs03219591

• Type: Neutral
• Formula: C₈H₁₃NO₇
• SMILES: O1C(C(O)=O)C(O)C(O)C(NC(=O)C)C1O
• InChI: InChI=1/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5+,6-,8-/m1/s1

Potential Energy
Epot(MMFF94)=56.8029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.192 g/mol
• logS: 0.6691
• SlogP: -2.9853
• Reactive groups: 0

Topological Properties

• Globularity: 0.265229
• Sterimol/B1: 2.52603
• Sterimol/B2: 2.97214
• Sterimol/B3: 5.01038
• Sterimol/B4: 5.63925
• Sterimol/L: 11.6762

Surface and Volume Properties

• Accessible surface: 400.339
• Positive charged surface: 272.69
• Negative charged surface: 127.649
• Volume: 190.875
• Hydrophobic surface: 154.711
• Hydrophilic surface: 245.628

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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