PUBCHEM-ZINC06613556

MMsINC code: MMs03818618

• Type: Ionized
• Formula: C₅H₁₂NO₂+
• SMILES: OC1CC[NH2+]CC1O
• InChI: InChI=1/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/p+1/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=22.0045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.156 g/mol
• logS: 0.72138
• SlogP: -2.3247
• Reactive groups: 0

Topological Properties

• Globularity: 0.225556
• Sterimol/B1: 2.47779
• Sterimol/B2: 2.63794
• Sterimol/B3: 3.03948
• Sterimol/B4: 5.27318
• Sterimol/L: 8.01357

Surface and Volume Properties

• Accessible surface: 287.657
• Positive charged surface: 245.575
• Negative charged surface: 42.082
• Volume: 119
• Hydrophobic surface: 145.815
• Hydrophilic surface: 141.842

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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