NCID-ZINC01737916

MMsINC code: MMs02358650

• Type: Neutral
• Formula: C₁₂H₁₃NO₆
• SMILES: OC(C(NC(=O)c1ccccc1)C(O)=O)(C(O)=O)C
• InChI: InChI=1/C12H13NO6/c1-12(19,11(17)18)8(10(15)16)13-9(14)7-5-3-2-4-6-7/h2-6,8,19H,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=64.5417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.237 g/mol
• logS: -1.64736
• SlogP: -0.2948
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931275
• Sterimol/B1: 2.33104
• Sterimol/B2: 2.50126
• Sterimol/B3: 4.39879
• Sterimol/B4: 5.91702
• Sterimol/L: 14.4776

Surface and Volume Properties

• Accessible surface: 463.404
• Positive charged surface: 250.159
• Negative charged surface: 213.245
• Volume: 231.625
• Hydrophobic surface: 235.381
• Hydrophilic surface: 228.023

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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