ACROSORGANICS-ZINC02575479

MMsINC code: MMs00014745

• Type: Ionized
• Formula: C₈H₁₄NO₄-
• SMILES: O(C(C)(C)C)C(=O)N(CC(=O)[O-])C
• InChI: InChI=1/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=22.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.203 g/mol
• logS: -0.97186
• SlogP: -0.3968
• Reactive groups: 0

Topological Properties

• Globularity: 0.156816
• Sterimol/B1: 2.27366
• Sterimol/B2: 2.98296
• Sterimol/B3: 4.14171
• Sterimol/B4: 4.8978
• Sterimol/L: 11.8537

Surface and Volume Properties

• Accessible surface: 396.98
• Positive charged surface: 265.574
• Negative charged surface: 131.407
• Volume: 182.5
• Hydrophobic surface: 239.685
• Hydrophilic surface: 157.295

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