KEYORGANICS-ZINC00166278

MMsINC code: MMs02092710

• Type: Neutral
• Formula: C₁₂H₁₃NO₄
• SMILES: O(C(=O)c1ccc(N/C(/O)=C\C(=O)C)cc1)C
• InChI: InChI=1/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-7,13,15H,1-2H3/b11-7+

Potential Energy
Epot(MMFF94)=59.7615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.239 g/mol
• logS: -2.13764
• SlogP: 1.8735
• Reactive groups: 1

Topological Properties

• Globularity: 0.0754613
• Sterimol/B1: 2.50704
• Sterimol/B2: 3.77437
• Sterimol/B3: 3.89802
• Sterimol/B4: 4.98755
• Sterimol/L: 15.2289

Surface and Volume Properties

• Accessible surface: 465.053
• Positive charged surface: 302.168
• Negative charged surface: 162.885
• Volume: 220.625
• Hydrophobic surface: 341.449
• Hydrophilic surface: 123.604

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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