NCID-ZINC01593008

MMsINC code: MMs02247328

• Type: Ionized
• Formula: C₇H₁₆NO₃+
• SMILES: O(C(=O)CCO)CC[NH+](C)C
• InChI: InChI=1/C7H15NO3/c1-8(2)4-6-11-7(10)3-5-9/h9H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=10.7978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.209 g/mol
• logS: 0.44841
• SlogP: -1.9435
• Reactive groups: 1

Topological Properties

• Globularity: 0.100866
• Sterimol/B1: 2.06657
• Sterimol/B2: 3.47668
• Sterimol/B3: 3.66666
• Sterimol/B4: 4.72955
• Sterimol/L: 12.802

Surface and Volume Properties

• Accessible surface: 396.611
• Positive charged surface: 342.944
• Negative charged surface: 53.6669
• Volume: 170.375
• Hydrophobic surface: 250.033
• Hydrophilic surface: 146.578

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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