PUBCHEM-ZINC05509432

MMsINC code: MMs03291334

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O=C(NCC(=O)[O-])CCC
• InChI: InChI=1/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=10.3375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.74375
• SlogP: -1.3474
• Reactive groups: 0

Topological Properties

• Globularity: 0.040505
• Sterimol/B1: 2.37396
• Sterimol/B2: 2.37511
• Sterimol/B3: 3.22056
• Sterimol/B4: 3.96368
• Sterimol/L: 12.7537

Surface and Volume Properties

• Accessible surface: 340.042
• Positive charged surface: 213.064
• Negative charged surface: 126.978
• Volume: 138.875
• Hydrophobic surface: 176.243
• Hydrophilic surface: 163.799

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