NCID-ZINC01683979

MMsINC code: MMs02317496

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(C(=O)CCC)CC[NH+]1CC1
• InChI: InChI=1/C8H15NO2/c1-2-3-8(10)11-7-6-9-4-5-9/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=26.0555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.7454
• SlogP: -0.7718
• Reactive groups: 1

Topological Properties

• Globularity: 0.0582998
• Sterimol/B1: 2.78613
• Sterimol/B2: 2.84582
• Sterimol/B3: 2.90248
• Sterimol/B4: 4.77979
• Sterimol/L: 13.1488

Surface and Volume Properties

• Accessible surface: 396.353
• Positive charged surface: 342.902
• Negative charged surface: 53.4512
• Volume: 173.75
• Hydrophobic surface: 314.684
• Hydrophilic surface: 81.669

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