BACHEM-ZINC04899689

MMsINC code: MMs00485207

• Type: Ionized
• Formula: C₇H₁₄NO₂+
• SMILES: O(C(=O)C1[NH2+]CCCC1)C
• InChI: InChI=1/C7H13NO2/c1-10-7(9)6-4-2-3-5-8-6/h6,8H,2-5H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=16.3517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: -0.49541
• SlogP: -0.7247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0960325
• Sterimol/B1: 2.91406
• Sterimol/B2: 2.92434
• Sterimol/B3: 3.62582
• Sterimol/B4: 3.67706
• Sterimol/L: 11.1239

Surface and Volume Properties

• Accessible surface: 346.375
• Positive charged surface: 296.846
• Negative charged surface: 49.5286
• Volume: 150.375
• Hydrophobic surface: 269.828
• Hydrophilic surface: 76.547

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1