APOLLO-ZINC03851717

MMsINC code: MMs00056134

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: OC1CCCCC1[NH3+]
• InChI: InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=10.7077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: -0.01089
• SlogP: -0.4682
• Reactive groups: 0

Topological Properties

• Globularity: 0.206324
• Sterimol/B1: 2.65559
• Sterimol/B2: 2.7043
• Sterimol/B3: 3.07724
• Sterimol/B4: 5.46078
• Sterimol/L: 8.70381

Surface and Volume Properties

• Accessible surface: 303.104
• Positive charged surface: 262.166
• Negative charged surface: 40.9384
• Volume: 128
• Hydrophobic surface: 196.703
• Hydrophilic surface: 106.401

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