CHEMBRIDGE-ZINC04566481

MMsINC code: MMs00771854

• Type: Ionized
• Formula: C₁₀H₁₄NO₃-
• SMILES: O=C1CC(CC(NCC(=O)[O-])=C1)(C)C
• InChI: InChI=1/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3,11H,4-6H2,1-2H3,(H,13,14)/p-1

Potential Energy
Epot(MMFF94)=46.5308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.226 g/mol
• logS: -1.66138
• SlogP: -0.4011
• Reactive groups: 1

Topological Properties

• Globularity: 0.129222
• Sterimol/B1: 2.56269
• Sterimol/B2: 2.58026
• Sterimol/B3: 4.05645
• Sterimol/B4: 6.25728
• Sterimol/L: 12.7221

Surface and Volume Properties

• Accessible surface: 399.69
• Positive charged surface: 238.432
• Negative charged surface: 161.258
• Volume: 190
• Hydrophobic surface: 220.743
• Hydrophilic surface: 178.947

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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