ASINEX-ZINC02263862

MMsINC code: MMs00266625

• Type: Ionized
• Formula: C₄H₁₂NO₂+
• SMILES: O(CC(O)C[NH3+])C
• InChI: InChI=1/C4H11NO2/c1-7-3-4(6)2-5/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=15.7449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.145 g/mol
• logS: 0.80239
• SlogP: -1.7644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0831781
• Sterimol/B1: 2.62853
• Sterimol/B2: 2.89281
• Sterimol/B3: 3.10694
• Sterimol/B4: 3.14764
• Sterimol/L: 10.3138

Surface and Volume Properties

• Accessible surface: 298.753
• Positive charged surface: 278.335
• Negative charged surface: 20.4181
• Volume: 113.625
• Hydrophobic surface: 179.737
• Hydrophilic surface: 119.016

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