ALFAAESAR-ZINC02560522

MMsINC code: MMs00023752

• Type: Ionized
• Formula: C₉H₁₈NO₃+
• SMILES: O1CC[NH+](CC1)CCC(OCC)=O
• InChI: InChI=1/C9H17NO3/c1-2-13-9(11)3-4-10-5-7-12-8-6-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=30.7677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.247 g/mol
• logS: -0.37282
• SlogP: -1.1453
• Reactive groups: 1

Topological Properties

• Globularity: 0.0517883
• Sterimol/B1: 2.69196
• Sterimol/B2: 3.31455
• Sterimol/B3: 3.53003
• Sterimol/B4: 4.18192
• Sterimol/L: 14.3997

Surface and Volume Properties

• Accessible surface: 425.419
• Positive charged surface: 355.395
• Negative charged surface: 70.0243
• Volume: 195.25
• Hydrophobic surface: 325.518
• Hydrophilic surface: 99.901

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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