NCID-ZINC01600510

MMsINC code: MMs02253650

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O(C(=O)C)CC[NH+](CC)CC
• InChI: InChI=1/C8H17NO2/c1-4-9(5-2)6-7-11-8(3)10/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=14.1873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.53399
• SlogP: -0.5258
• Reactive groups: 0

Topological Properties

• Globularity: 0.184811
• Sterimol/B1: 2.26019
• Sterimol/B2: 2.44073
• Sterimol/B3: 4.46567
• Sterimol/B4: 5.80421
• Sterimol/L: 11.134

Surface and Volume Properties

• Accessible surface: 394.49
• Positive charged surface: 296.459
• Negative charged surface: 98.031
• Volume: 180.75
• Hydrophobic surface: 289.814
• Hydrophilic surface: 104.676

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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