ACROSORGANICS-ZINC01555605

MMsINC code: MMs00009183

• Type: Ionized
• Formula: C₄H₁₂NO+
• SMILES: O(CCC[NH3+])C
• InChI: InChI=1/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.8275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.146 g/mol
• logS: 0.39808
• SlogP: -0.7352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748512
• Sterimol/B1: 2.38161
• Sterimol/B2: 2.38299
• Sterimol/B3: 2.44249
• Sterimol/B4: 2.80522
• Sterimol/L: 10.4303

Surface and Volume Properties

• Accessible surface: 292.782
• Positive charged surface: 277.161
• Negative charged surface: 15.6208
• Volume: 107
• Hydrophobic surface: 200.603
• Hydrophilic surface: 92.179

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