CHEMBLOCK-ZINC04593892

MMsINC code: MMs00560221

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: OC1CC([NH2+]CC1)C
• InChI: InChI=1/C6H13NO/c1-5-4-6(8)2-3-7-5/h5-8H,2-4H2,1H3/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=5.33388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: -0.01014
• SlogP: -0.907
• Reactive groups: 0

Topological Properties

• Globularity: 0.21014
• Sterimol/B1: 2.64916
• Sterimol/B2: 3.13582
• Sterimol/B3: 3.26155
• Sterimol/B4: 4.38386
• Sterimol/L: 8.8992

Surface and Volume Properties

• Accessible surface: 300.566
• Positive charged surface: 250.801
• Negative charged surface: 49.7644
• Volume: 129.5
• Hydrophobic surface: 194.721
• Hydrophilic surface: 105.845

Pharmacophoric Properties

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