PUBCHEM-ZINC06364229

MMsINC code: MMs03688338

• Type: Neutral
• Formula: C₁₃H₂₀N₂O₄
• SMILES: OC(=O)C(NC(=O)\C=C\C=C\CC(C)C)CC(=O)N
• InChI: InChI=1/C13H20N2O4/c1-9(2)6-4-3-5-7-12(17)15-10(13(18)19)8-11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/b4-3+,7-5+/t10-/m0/s1

Potential Energy
Epot(MMFF94)=18.6843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.313 g/mol
• logS: -3.42444
• SlogP: 0.5897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320124
• Sterimol/B1: 2.70077
• Sterimol/B2: 3.33538
• Sterimol/B3: 4.82228
• Sterimol/B4: 4.88767
• Sterimol/L: 16.5461

Surface and Volume Properties

• Accessible surface: 545.07
• Positive charged surface: 351.55
• Negative charged surface: 193.521
• Volume: 263.625
• Hydrophobic surface: 273.457
• Hydrophilic surface: 271.613

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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