NCID-ZINC01759050

MMsINC code: MMs02366303

• Type: Ionized
• Formula: C₄H₁₂NO+
• SMILES: OC(C([NH3+])C)C
• InChI: InChI=1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=17.3545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.146 g/mol
• logS: 0.29061
• SlogP: -1.0024
• Reactive groups: 0

Topological Properties

• Globularity: 0.184545
• Sterimol/B1: 2.59678
• Sterimol/B2: 2.83283
• Sterimol/B3: 2.9245
• Sterimol/B4: 4.32866
• Sterimol/L: 8.51167

Surface and Volume Properties

• Accessible surface: 275.128
• Positive charged surface: 220.994
• Negative charged surface: 54.1347
• Volume: 105.25
• Hydrophobic surface: 134.792
• Hydrophilic surface: 140.336

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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