PUBCHEM-ZINC04095554

MMsINC code: MMs03089413

• Type: Neutral
• Formula: C₈H₁₅NO₇
• 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)/t4-,5-,6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=72.6182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.208 g/mol
• logS: 1.04385
• SlogP: -3.3493
• Reactive groups: 0

Topological Properties

• Globularity: 0.108477
• Sterimol/B1: 2.55631
• Sterimol/B2: 3.35501
• Sterimol/B3: 3.62973
• Sterimol/B4: 5.42629
• Sterimol/L: 14.2373

Surface and Volume Properties

• Accessible surface: 428.182
• Positive charged surface: 283.889
• Negative charged surface: 144.292
• Volume: 200.75
• Hydrophobic surface: 161.857
• Hydrophilic surface: 266.325

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1