ASINEX-ZINC04243072

MMsINC code: MMs00321416

• Type: Ionized
• Formula: C₅H₁₄NO₂+
• SMILES: O(CC(O)C[NH3+])CC
• InChI: InChI=1/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=13.44 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: 0.47518
• SlogP: -1.3743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651712
• Sterimol/B1: 2.60123
• Sterimol/B2: 2.70477
• Sterimol/B3: 2.78289
• Sterimol/B4: 3.55972
• Sterimol/L: 11.7005

Surface and Volume Properties

• Accessible surface: 333.263
• Positive charged surface: 294.453
• Negative charged surface: 38.8103
• Volume: 132.5
• Hydrophobic surface: 198.37
• Hydrophilic surface: 134.893

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1