NCID-ZINC01666607

MMsINC code: MMs02302795

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: O(CC[NH+](C)C)CCO
• InChI: InChI=1/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=24.3924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.59586
• SlogP: -1.8602
• Reactive groups: 0

Topological Properties

• Globularity: 0.20325
• Sterimol/B1: 2.23998
• Sterimol/B2: 3.00079
• Sterimol/B3: 3.901
• Sterimol/B4: 4.72817
• Sterimol/L: 10.6204

Surface and Volume Properties

• Accessible surface: 351.114
• Positive charged surface: 326.036
• Negative charged surface: 25.0783
• Volume: 151.125
• Hydrophobic surface: 256.54
• Hydrophilic surface: 94.574

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