NCID-ZINC01653005

MMsINC code: MMs02292108

• Type: Ionized
• Formula: C₇H₁₀NO₃-
• SMILES: O=C(NC(=C(C)C)C(=O)[O-])C
• InChI: InChI=1/C7H11NO3/c1-4(2)6(7(10)11)8-5(3)9/h1-3H3,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=38.8837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.161 g/mol
• logS: -0.62244
• SlogP: -0.8337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637373
• Sterimol/B1: 2.95776
• Sterimol/B2: 2.96258
• Sterimol/B3: 4.02216
• Sterimol/B4: 4.11206
• Sterimol/L: 10.6236

Surface and Volume Properties

• Accessible surface: 346.812
• Positive charged surface: 177.935
• Negative charged surface: 168.877
• Volume: 149.875
• Hydrophobic surface: 226.458
• Hydrophilic surface: 120.354

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