ACROSORGANICS-ZINC01532111

MMsINC code: MMs00008990

• Type: Ionized
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C(NN(C)C)CCC(=O)[O-]
• InChI: InChI=1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=22.5712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: 0.44389
• SlogP: -1.8907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930478
• Sterimol/B1: 2.38132
• Sterimol/B2: 3.45043
• Sterimol/B3: 3.51213
• Sterimol/B4: 4.79217
• Sterimol/L: 12.2959

Surface and Volume Properties

• Accessible surface: 366.314
• Positive charged surface: 261.77
• Negative charged surface: 104.544
• Volume: 153.625
• Hydrophobic surface: 219.415
• Hydrophilic surface: 146.899

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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