PUBCHEM-ZINC03871173

MMsINC code: MMs03080253

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: OC(C(NC(=O)C)CCC(=O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/t6-,8+,9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=90.7483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.62881
• SlogP: -3
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641106
• Sterimol/B1: 1.99105
• Sterimol/B2: 3.11989
• Sterimol/B3: 3.32882
• Sterimol/B4: 7.40577
• Sterimol/L: 16.6285

Surface and Volume Properties

• Accessible surface: 505.194
• Positive charged surface: 329.007
• Negative charged surface: 176.187
• Volume: 253.25
• Hydrophobic surface: 196.982
• Hydrophilic surface: 308.212

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0