NCID-ZINC01759073

MMsINC code: MMs02366334

• Type: Neutral
• Formula: C₆H₁₅NO
• SMILES: OC(C(C)C)C(N)C
• InChI: InChI=1/C6H15NO/c1-4(2)6(8)5(3)7/h4-6,8H,7H2,1-3H3/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=27.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.192 g/mol
• logS: -0.13732
• SlogP: 0.3505
• Reactive groups: 0

Topological Properties

• Globularity: 0.309716
• Sterimol/B1: 2.88575
• Sterimol/B2: 3.19882
• Sterimol/B3: 3.57396
• Sterimol/B4: 4.23118
• Sterimol/L: 9.27358

Surface and Volume Properties

• Accessible surface: 309.474
• Positive charged surface: 223.461
• Negative charged surface: 86.0136
• Volume: 136
• Hydrophobic surface: 159.483
• Hydrophilic surface: 149.991

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