ACROSORGANICS-ZINC04658592

MMsINC code: MMs00018449

• Type: Ionized
• Formula: C₃H₁₀NO+
• SMILES: OC(C[NH3+])C
• InChI: InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=5.81078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 76.119 g/mol
• logS: 0.61782
• SlogP: -1.3909
• Reactive groups: 0

Topological Properties

• Globularity: 0.172181
• Sterimol/B1: 2.56985
• Sterimol/B2: 2.69781
• Sterimol/B3: 2.95471
• Sterimol/B4: 3.68038
• Sterimol/L: 8.08996

Surface and Volume Properties

• Accessible surface: 249.283
• Positive charged surface: 215.851
• Negative charged surface: 33.4323
• Volume: 86
• Hydrophobic surface: 112.974
• Hydrophilic surface: 136.309

Pharmacophoric Properties

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