NCID-ZINC01596208

MMsINC code: MMs02250304

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(CC1CC[NH2+]CC1)C(=O)C
• InChI: InChI=1/C8H15NO2/c1-7(10)11-6-8-2-4-9-5-3-8/h8-9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=5.79568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.37733
• SlogP: -0.4771
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794996
• Sterimol/B1: 2.74189
• Sterimol/B2: 3.18837
• Sterimol/B3: 3.33378
• Sterimol/B4: 4.3714
• Sterimol/L: 12.0652

Surface and Volume Properties

• Accessible surface: 373.246
• Positive charged surface: 305.238
• Negative charged surface: 68.0076
• Volume: 168.5
• Hydrophobic surface: 273.919
• Hydrophilic surface: 99.327

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