NCID-ZINC01669852

MMsINC code: MMs02305939

• Type: Neutral
• Formula: C₆H₁₅NO
• SMILES: OC(C(NCC)C)C
• InChI: InChI=1/C6H15NO/c1-4-7-5(2)6(3)8/h5-8H,4H2,1-3H3/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=13.0682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.192 g/mol
• logS: -0.13657
• SlogP: 0.3652
• Reactive groups: 0

Topological Properties

• Globularity: 0.193905
• Sterimol/B1: 2.94544
• Sterimol/B2: 3.00472
• Sterimol/B3: 3.21173
• Sterimol/B4: 4.6735
• Sterimol/L: 9.72833

Surface and Volume Properties

• Accessible surface: 324.436
• Positive charged surface: 241.664
• Negative charged surface: 82.7723
• Volume: 138.875
• Hydrophobic surface: 217.361
• Hydrophilic surface: 107.075

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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