TYGER-ZINC04682876

MMsINC code: MMs03950856

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(C(=O)CC1CC[NH2+]CC1)C
• InChI: InChI=1/C8H15NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h7,9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.01258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.25189
• SlogP: -0.4771
• Reactive groups: 1

Topological Properties

• Globularity: 0.0805831
• Sterimol/B1: 2.95422
• Sterimol/B2: 2.99598
• Sterimol/B3: 3.68777
• Sterimol/B4: 4.00143
• Sterimol/L: 12.1864

Surface and Volume Properties

• Accessible surface: 368.945
• Positive charged surface: 326.391
• Negative charged surface: 42.5536
• Volume: 168.875
• Hydrophobic surface: 274.343
• Hydrophilic surface: 94.602

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