ALFAAESAR-ZINC04521702

MMsINC code: MMs00024876

• Type: Ionized
• Formula: C₇H₁₆NO₃+
• SMILES: O1CC[NH+](CC1)CC(O)CO
• InChI: InChI=1/C7H15NO3/c9-6-7(10)5-8-1-3-11-4-2-8/h7,9-10H,1-6H2/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=47.8267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.209 g/mol
• logS: 0.64956
• SlogP: -2.7453
• Reactive groups: 0

Topological Properties

• Globularity: 0.141598
• Sterimol/B1: 2.33889
• Sterimol/B2: 3.18043
• Sterimol/B3: 3.29187
• Sterimol/B4: 5.04889
• Sterimol/L: 11.4671

Surface and Volume Properties

• Accessible surface: 359.245
• Positive charged surface: 316.522
• Negative charged surface: 42.7224
• Volume: 162
• Hydrophobic surface: 247.005
• Hydrophilic surface: 112.24

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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