PUBCHEM-ZINC05923017

MMsINC code: MMs03444860

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: O(CC([NH3+])CC)C
• InChI: InChI=1/C5H13NO/c1-3-5(6)4-7-2/h5H,3-4,6H2,1-2H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=10.1748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.07087
• SlogP: -0.3467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966395
• Sterimol/B1: 2.75857
• Sterimol/B2: 2.99612
• Sterimol/B3: 3.08663
• Sterimol/B4: 3.57614
• Sterimol/L: 10.6777

Surface and Volume Properties

• Accessible surface: 309.349
• Positive charged surface: 279.836
• Negative charged surface: 29.5129
• Volume: 125
• Hydrophobic surface: 229.059
• Hydrophilic surface: 80.29

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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