NCID-ZINC01677405

MMsINC code: MMs02312397

• Type: Neutral
• Formula: C₇H₁₇N₂O₂+
• SMILES: O(C(=O)CN)CC[N+](C)(C)C
• InChI: InChI=1/C7H17N2O2/c1-9(2,3)4-5-11-7(10)6-8/h4-6,8H2,1-3H3/q+1

Potential Energy
Epot(MMFF94)=69.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.225 g/mol
• logS: 0.54242
• SlogP: -0.8055
• Reactive groups: 1

Topological Properties

• Globularity: 0.122281
• Sterimol/B1: 2.13455
• Sterimol/B2: 3.32162
• Sterimol/B3: 4.00826
• Sterimol/B4: 4.74582
• Sterimol/L: 11.9316

Surface and Volume Properties

• Accessible surface: 373.27
• Positive charged surface: 334.528
• Negative charged surface: 38.7423
• Volume: 170.625
• Hydrophobic surface: 218.554
• Hydrophilic surface: 154.716

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