NCID-ZINC01759057

MMsINC code: MMs02366313

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: OC(C([NH3+])CC)C
• InChI: InChI=1/C5H13NO/c1-3-5(6)4(2)7/h4-5,7H,3,6H2,1-2H3/p+1/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=17.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.08884
• SlogP: -0.6123
• Reactive groups: 0

Topological Properties

• Globularity: 0.137992
• Sterimol/B1: 2.57831
• Sterimol/B2: 3.10596
• Sterimol/B3: 3.34327
• Sterimol/B4: 3.71462
• Sterimol/L: 9.78883

Surface and Volume Properties

• Accessible surface: 300.154
• Positive charged surface: 240.442
• Negative charged surface: 59.7115
• Volume: 123.375
• Hydrophobic surface: 167.028
• Hydrophilic surface: 133.126

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