PUBCHEM-ZINC03913402

MMsINC code: MMs03084506

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₄
• SMILES: OC(C(N)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=76.2568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.297 g/mol
• logS: -1.40435
• SlogP: -0.49343
• Reactive groups: 0

Topological Properties

• Globularity: 0.140257
• Sterimol/B1: 2.80984
• Sterimol/B2: 3.94691
• Sterimol/B3: 4.34529
• Sterimol/B4: 7.22759
• Sterimol/L: 13.1819

Surface and Volume Properties

• Accessible surface: 487.594
• Positive charged surface: 301.348
• Negative charged surface: 186.246
• Volume: 251.75
• Hydrophobic surface: 279.659
• Hydrophilic surface: 207.935

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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