APOLLO-ZINC03851718

MMsINC code: MMs00056136

• 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)=9.92007 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: 0.264261
• Sterimol/B1: 2.47114
• Sterimol/B2: 2.90703
• Sterimol/B3: 3.02147
• Sterimol/B4: 4.97787
• Sterimol/L: 8.72625

Surface and Volume Properties

• Accessible surface: 299.348
• Positive charged surface: 262.633
• Negative charged surface: 36.7143
• Volume: 127
• Hydrophobic surface: 201.528
• Hydrophilic surface: 97.82

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