NCID-ZINC01593008

MMsINC code: MMs02247327

• Type: Neutral
• Formula: C₇H₁₅NO₃
• SMILES: O(C(=O)CCO)CCN(C)C
• InChI: InChI=1/C7H15NO3/c1-8(2)4-6-11-7(10)3-5-9/h9H,3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=22.2052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.201 g/mol
• logS: 0.42402
• SlogP: -0.5264
• Reactive groups: 1

Topological Properties

• Globularity: 0.0978111
• Sterimol/B1: 2.26325
• Sterimol/B2: 3.04001
• Sterimol/B3: 3.63151
• Sterimol/B4: 4.74233
• Sterimol/L: 13.1593

Surface and Volume Properties

• Accessible surface: 390.589
• Positive charged surface: 335.882
• Negative charged surface: 54.7067
• Volume: 165.125
• Hydrophobic surface: 298.878
• Hydrophilic surface: 91.711

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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