PUBCHEM-ZINC02048031

MMsINC code: MMs02865668

• Type: Neutral
• Formula: C₉H₁₃NO₇
• SMILES: OC(=O)C(NC(=O)C)(C(CC(O)=O)C)C(O)=O
• InChI: InChI=1/C9H13NO7/c1-4(3-6(12)13)9(7(14)15,8(16)17)10-5(2)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=48.0492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.203 g/mol
• logS: -0.04345
• SlogP: -0.8587
• Reactive groups: 0

Topological Properties

• Globularity: 0.215266
• Sterimol/B1: 1.969
• Sterimol/B2: 2.88564
• Sterimol/B3: 4.74972
• Sterimol/B4: 6.49406
• Sterimol/L: 12.7282

Surface and Volume Properties

• Accessible surface: 418.851
• Positive charged surface: 240.133
• Negative charged surface: 178.718
• Volume: 202.625
• Hydrophobic surface: 147.529
• Hydrophilic surface: 271.322

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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