NCID-ZINC05064718

MMsINC code: MMs02436238

• Type: Ionized
• Formula: C₅H₁₄NO₂+
• SMILES: OCC([NH3+])CCCO
• InChI: InChI=1/C5H13NO2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=8.67556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: 0.74403
• SlogP: -1.6383
• Reactive groups: 0

Topological Properties

• Globularity: 0.100391
• Sterimol/B1: 2.74647
• Sterimol/B2: 3.07336
• Sterimol/B3: 3.19691
• Sterimol/B4: 3.37149
• Sterimol/L: 11.1763

Surface and Volume Properties

• Accessible surface: 322.592
• Positive charged surface: 276.844
• Negative charged surface: 45.7479
• Volume: 128.5
• Hydrophobic surface: 170.257
• Hydrophilic surface: 152.335

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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