NCID-ZINC01760361

MMsINC code: MMs02366900

• Type: Ionized
• Formula: C₁₃H₂₄NO₄-
• SMILES: O=C([O-])C(CCC(C)C)(CC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1/C13H25NO4/c1-10(2)6-7-13(11(15)16,12(17)18)8-9-14(3,4)5/h10H,6-9H2,1-5H3,(H-,15,16,17,18)/p-1

Potential Energy
Epot(MMFF94)=18.6611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.338 g/mol
• logS: -2.09153
• SlogP: -0.9949
• Reactive groups: 0

Topological Properties

• Globularity: 0.095356
• Sterimol/B1: 2.03374
• Sterimol/B2: 3.64519
• Sterimol/B3: 3.87918
• Sterimol/B4: 6.45595
• Sterimol/L: 14.8497

Surface and Volume Properties

• Accessible surface: 489.47
• Positive charged surface: 357.609
• Negative charged surface: 131.861
• Volume: 269
• Hydrophobic surface: 291.808
• Hydrophilic surface: 197.662

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• 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