PUBCHEM-ZINC01537521

MMsINC code: MMs02813955

• Type: Neutral
• Formula: C₇H₁₁NO₇
• SMILES: OC(C(CC(O)=O)C)(C(=O)NO)C(O)=O
• InChI: InChI=1/C7H11NO7/c1-3(2-4(9)10)7(14,6(12)13)5(11)8-15/h3,14-15H,2H2,1H3,(H,8,11)(H,9,10)(H,12,13)/t3-,7-/m1/s1

Potential Energy
Epot(MMFF94)=60.8127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.165 g/mol
• logS: 0.25291
• SlogP: -1.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.182593
• Sterimol/B1: 2.70521
• Sterimol/B2: 2.94423
• Sterimol/B3: 3.79277
• Sterimol/B4: 5.69988
• Sterimol/L: 11.0947

Surface and Volume Properties

• Accessible surface: 386.346
• Positive charged surface: 214.322
• Negative charged surface: 172.024
• Volume: 172.25
• Hydrophobic surface: 64.282
• Hydrophilic surface: 322.064

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1