NCID-ZINC01671516

MMsINC code: MMs02307537

• Type: Ionized
• Formula: C₇H₁₀NO₃-
• SMILES: O=C(NC(C)C)\C=C\C(=O)[O-]
• InChI: InChI=1/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=-5.6824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.161 g/mol
• logS: -1.17964
• SlogP: -1.1829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749094
• Sterimol/B1: 2.37062
• Sterimol/B2: 2.4848
• Sterimol/B3: 3.54833
• Sterimol/B4: 4.39493
• Sterimol/L: 12.4839

Surface and Volume Properties

• Accessible surface: 366.57
• Positive charged surface: 200.012
• Negative charged surface: 166.558
• Volume: 151.625
• Hydrophobic surface: 164.219
• Hydrophilic surface: 202.351

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