ALFAAESAR-ZINC01577266

MMsINC code: MMs00021357

• Type: Ionized
• Formula: C₇H₁₄NO₂+
• SMILES: O(C(=O)C=C)CC[NH+](C)C
• InChI: InChI=1/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=20.0829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: -0.36844
• SlogP: -1.1399
• Reactive groups: 0

Topological Properties

• Globularity: 0.134736
• Sterimol/B1: 2.03077
• Sterimol/B2: 3.4858
• Sterimol/B3: 3.54253
• Sterimol/B4: 4.77953
• Sterimol/L: 11.6434

Surface and Volume Properties

• Accessible surface: 369.153
• Positive charged surface: 285.881
• Negative charged surface: 83.272
• Volume: 158.5
• Hydrophobic surface: 236.8
• Hydrophilic surface: 132.353

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