ACROSORGANICS-ZINC01758783

MMsINC code: MMs00011876

• Type: Ionized
• Formula: C₄H₁₀NO₂+
• SMILES: O(C(=O)CC[NH3+])C
• InChI: InChI=1/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-4.11827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.129 g/mol
• logS: 0.4524
• SlogP: -1.2086
• Reactive groups: 1

Topological Properties

• Globularity: 0.0612155
• Sterimol/B1: 2.38537
• Sterimol/B2: 2.38634
• Sterimol/B3: 2.50275
• Sterimol/B4: 3.29383
• Sterimol/L: 10.3793

Surface and Volume Properties

• Accessible surface: 292.252
• Positive charged surface: 254.009
• Negative charged surface: 38.243
• Volume: 106.375
• Hydrophobic surface: 166.454
• Hydrophilic surface: 125.798

Pharmacophoric Properties

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