ACROSORGANICS-ZINC00157494

MMsINC code: MMs00005690

• Type: Ionized
• Formula: C₆H₁₅N₂O+
• SMILES: O1CC[NH+](CC1)CCN
• InChI: InChI=1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2/p+1

Potential Energy
Epot(MMFF94)=47.8432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.199 g/mol
• logS: 0.55312
• SlogP: -2.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.114577
• Sterimol/B1: 2.40544
• Sterimol/B2: 2.79216
• Sterimol/B3: 3.09553
• Sterimol/B4: 5.10629
• Sterimol/L: 10.4242

Surface and Volume Properties

• Accessible surface: 328.385
• Positive charged surface: 298.868
• Negative charged surface: 29.5173
• Volume: 142.25
• Hydrophobic surface: 223.541
• Hydrophilic surface: 104.844

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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