PUBCHEM-ZINC05437899

MMsINC code: MMs03269259

• Type: Ionized
• Formula: C₈H₁₈NO₄+
• SMILES: O(C(=O)C)CC[NH+](CCO)CCO
• InChI: InChI=1/C8H17NO4/c1-8(12)13-7-4-9(2-5-10)3-6-11/h10-11H,2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=30.7639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.235 g/mol
• logS: 0.52551
• SlogP: -2.581
• Reactive groups: 0

Topological Properties

• Globularity: 0.145825
• Sterimol/B1: 2.79831
• Sterimol/B2: 3.80825
• Sterimol/B3: 4.10354
• Sterimol/B4: 4.44156
• Sterimol/L: 12.553

Surface and Volume Properties

• Accessible surface: 404.759
• Positive charged surface: 328.183
• Negative charged surface: 76.5764
• Volume: 195.5
• Hydrophobic surface: 256.615
• Hydrophilic surface: 148.144

Pharmacophoric Properties

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