FRINTON-ZINC00409891

MMsINC code: MMs01727826

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C(NC)CCC(=O)[O-]
• InChI: InChI=1/C5H9NO3/c1-6-4(7)2-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-4.89947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.21676
• SlogP: -1.7375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465659
• Sterimol/B1: 2.37464
• Sterimol/B2: 2.37992
• Sterimol/B3: 3.27928
• Sterimol/B4: 3.40383
• Sterimol/L: 11.3248

Surface and Volume Properties

• Accessible surface: 310.609
• Positive charged surface: 207.418
• Negative charged surface: 103.191
• Volume: 119.25
• Hydrophobic surface: 155.707
• Hydrophilic surface: 154.902

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