PUBCHEM-ZINC05420296

MMsINC code: MMs03263751

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=60.9675 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: 0.18202
• Sterimol/B1: 2.69645
• Sterimol/B2: 2.94737
• Sterimol/B3: 3.78149
• Sterimol/B4: 5.69986
• Sterimol/L: 11.1072

Surface and Volume Properties

• Accessible surface: 385.928
• Positive charged surface: 215.384
• Negative charged surface: 170.543
• Volume: 172.75
• Hydrophobic surface: 64.1226
• Hydrophilic surface: 321.8054

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