PUBCHEM-ZINC02582056

MMsINC code: MMs02904138

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: O(CCC[NH3+])CCC
• InChI: InChI=1/C6H15NO/c1-2-5-8-6-3-4-7/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=2.25702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.1309
• SlogP: 0.045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450815
• Sterimol/B1: 2.37893
• Sterimol/B2: 2.37962
• Sterimol/B3: 2.61942
• Sterimol/B4: 2.81536
• Sterimol/L: 13.0173

Surface and Volume Properties

• Accessible surface: 359.919
• Positive charged surface: 320.878
• Negative charged surface: 39.0408
• Volume: 142.875
• Hydrophobic surface: 250.476
• Hydrophilic surface: 109.443

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