PUBCHEM-ZINC06488587

MMsINC code: MMs03763318

• Type: Ionized
• Formula: C₆H₁₃N₂O+
• SMILES: O=CC1NC([NH3+])CC1C
• InChI: InChI=1/C6H12N2O/c1-4-2-6(7)8-5(4)3-9/h3-6,8H,2,7H2,1H3/p+1/t4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=0.758828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.183 g/mol
• logS: 0.30812
• SlogP: -1.2487
• Reactive groups: 1

Topological Properties

• Globularity: 0.201332
• Sterimol/B1: 2.46163
• Sterimol/B2: 2.51117
• Sterimol/B3: 3.35343
• Sterimol/B4: 6.19719
• Sterimol/L: 8.76719

Surface and Volume Properties

• Accessible surface: 317.867
• Positive charged surface: 252.367
• Negative charged surface: 65.5
• Volume: 135.5
• Hydrophobic surface: 147.31
• Hydrophilic surface: 170.557

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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