PUBCHEM-ZINC05965591

MMsINC code: MMs03465700

• Type: Ionized
• Formula: C₇H₁₈NO₃+
• SMILES: O(CC[NH+](CCO)C)CCO
• InChI: InChI=1/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=30.5674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.225 g/mol
• logS: 0.7984
• SlogP: -2.4977
• Reactive groups: 0

Topological Properties

• Globularity: 0.251061
• Sterimol/B1: 2.2348
• Sterimol/B2: 3.08736
• Sterimol/B3: 4.83016
• Sterimol/B4: 5.11106
• Sterimol/L: 10.2952

Surface and Volume Properties

• Accessible surface: 378.935
• Positive charged surface: 348.617
• Negative charged surface: 30.3175
• Volume: 175.625
• Hydrophobic surface: 270.725
• Hydrophilic surface: 108.21

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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