ACROSORGANICS-ZINC03860530

MMsINC code: MMs00015439

• Type: Ionized
• Formula: C₆H₁₃N₂O+
• SMILES: O=C(N)C1CC[NH2+]CC1
• InChI: InChI=1/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)/p+1

Potential Energy
Epot(MMFF94)=-2.61625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.183 g/mol
• logS: 0.07949
• SlogP: -1.5549
• Reactive groups: 0

Topological Properties

• Globularity: 0.161566
• Sterimol/B1: 2.39687
• Sterimol/B2: 2.89209
• Sterimol/B3: 2.99672
• Sterimol/B4: 5.12507
• Sterimol/L: 9.72407

Surface and Volume Properties

• Accessible surface: 314.777
• Positive charged surface: 266.027
• Negative charged surface: 48.7492
• Volume: 134.5
• Hydrophobic surface: 156.5
• Hydrophilic surface: 158.277

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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