PUBCHEM-ZINC06692561

MMsINC code: MMs03840189

• Type: Neutral
• Formula: C₁₁H₁₇NO₈
• SMILES: O1C(C(O)C(O)CO)C(O)C(NC(=O)C)C=C1C(O)=O
• InChI: InChI=1/C11H17NO8/c1-4(14)12-5-2-7(11(18)19)20-10(8(5)16)9(17)6(15)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=65.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.256 g/mol
• logS: 0.30278
• SlogP: -3.0666
• Reactive groups: 0

Topological Properties

• Globularity: 0.158517
• Sterimol/B1: 2.34991
• Sterimol/B2: 2.38661
• Sterimol/B3: 5.07482
• Sterimol/B4: 7.69683
• Sterimol/L: 14.2913

Surface and Volume Properties

• Accessible surface: 500.768
• Positive charged surface: 332.5
• Negative charged surface: 168.269
• Volume: 247.625
• Hydrophobic surface: 187.866
• Hydrophilic surface: 312.902

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0