ASINEX-ZINC02522933

MMsINC code: MMs00274326

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: O(CC[NH2+]CC)CC
• InChI: InChI=1/C6H15NO/c1-3-7-5-6-8-4-2/h7H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=6.79123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.13015
• SlogP: -0.3938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864455
• Sterimol/B1: 2.31778
• Sterimol/B2: 2.57451
• Sterimol/B3: 3.12536
• Sterimol/B4: 5.18114
• Sterimol/L: 11.2813

Surface and Volume Properties

• Accessible surface: 352.057
• Positive charged surface: 305.908
• Negative charged surface: 46.1495
• Volume: 143.75
• Hydrophobic surface: 275.108
• Hydrophilic surface: 76.949

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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