PUBCHEM-ZINC04602492

MMsINC code: MMs03140497

• Type: Ionized
• Formula: C₇H₁₂NO₃-
• SMILES: O=C(NCCC)CCC(=O)[O-]
• InChI: InChI=1/C7H13NO3/c1-2-5-8-6(9)3-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-5.70036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.177 g/mol
• logS: -0.31222
• SlogP: -0.9573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340181
• Sterimol/B1: 2.37237
• Sterimol/B2: 2.37443
• Sterimol/B3: 3.44017
• Sterimol/B4: 3.54141
• Sterimol/L: 13.9181

Surface and Volume Properties

• Accessible surface: 376.238
• Positive charged surface: 247.788
• Negative charged surface: 128.449
• Volume: 155.375
• Hydrophobic surface: 206.68
• Hydrophilic surface: 169.558

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