PUBCHEM-ZINC05923017

MMsINC code: MMs03444859

• Type: Neutral
• Formula: C₅H₁₃NO
• SMILES: O(CC(N)CC)C
• InChI: InChI=1/C5H13NO/c1-3-5(6)4-7-2/h5H,3-4,6H2,1-2H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=13.0763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.165 g/mol
• logS: 0.04648
• SlogP: 0.3701
• Reactive groups: 0

Topological Properties

• Globularity: 0.101696
• Sterimol/B1: 2.63926
• Sterimol/B2: 3.01111
• Sterimol/B3: 3.13072
• Sterimol/B4: 3.76334
• Sterimol/L: 10.7083

Surface and Volume Properties

• Accessible surface: 309.181
• Positive charged surface: 266.495
• Negative charged surface: 42.6865
• Volume: 120.25
• Hydrophobic surface: 229.267
• Hydrophilic surface: 79.914

Pharmacophoric Properties

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