LOPAC-ZINC04475139

MMsINC code: MMs02126297

• Type: Neutral
• Formula: C₁₁H₁₉NO₄
• SMILES: OC(=O)C1NCC(C(CC)C)C1CC(O)=O
• InChI: InChI=1/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=107.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.276 g/mol
• logS: -1.40545
• SlogP: 0.796
• Reactive groups: 0

Topological Properties

• Globularity: 0.223615
• Sterimol/B1: 2.84183
• Sterimol/B2: 4.2333
• Sterimol/B3: 4.28994
• Sterimol/B4: 4.85082
• Sterimol/L: 12.4184

Surface and Volume Properties

• Accessible surface: 414.025
• Positive charged surface: 281.712
• Negative charged surface: 132.313
• Volume: 213.875
• Hydrophobic surface: 197.159
• Hydrophilic surface: 216.866

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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