CHEMBLOCK-ZINC01235134

MMsINC code: MMs00517877

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O1CCOCC1C[NH2+]C
• InChI: InChI=1/C6H13NO2/c1-7-4-6-5-8-2-3-9-6/h6-7H,2-5H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=34.4054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.23279
• SlogP: -1.405
• Reactive groups: 0

Topological Properties

• Globularity: 0.104697
• Sterimol/B1: 2.56171
• Sterimol/B2: 3.34437
• Sterimol/B3: 3.38495
• Sterimol/B4: 4.19236
• Sterimol/L: 10.7922

Surface and Volume Properties

• Accessible surface: 331.367
• Positive charged surface: 312.813
• Negative charged surface: 18.5538
• Volume: 139.25
• Hydrophobic surface: 253.545
• Hydrophilic surface: 77.822

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1