PUBCHEM-ZINC05471987

MMsINC code: MMs03279322

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

Potential Energy
Epot(MMFF94)=-5.42881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.11045
• SlogP: -1.3474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403061
• Sterimol/B1: 2.37634
• Sterimol/B2: 2.39252
• Sterimol/B3: 3.09167
• Sterimol/B4: 3.99349
• Sterimol/L: 12.7349

Surface and Volume Properties

• Accessible surface: 339.421
• Positive charged surface: 214.464
• Negative charged surface: 124.957
• Volume: 139.25
• Hydrophobic surface: 169.973
• Hydrophilic surface: 169.448

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