PUBCHEM-ZINC06757672

MMsINC code: MMs03853262

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O=C(N(CC)CC)C(=O)[O-]
• InChI: InChI=1/C6H11NO3/c1-3-7(4-2)5(8)6(9)10/h3-4H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=44.8274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.56783
• SlogP: -1.3953
• Reactive groups: 0

Topological Properties

• Globularity: 0.204082
• Sterimol/B1: 2.42158
• Sterimol/B2: 3.41933
• Sterimol/B3: 4.00089
• Sterimol/B4: 4.84488
• Sterimol/L: 9.52514

Surface and Volume Properties

• Accessible surface: 326.418
• Positive charged surface: 192.165
• Negative charged surface: 134.252
• Volume: 139.375
• Hydrophobic surface: 166.983
• Hydrophilic surface: 159.435

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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