NCID-ZINC01733916

MMsINC code: MMs02356282

• Type: Neutral
• Formula: C₆H₁₅NO
• SMILES: OC(CC)CN(C)C
• InChI: InChI=1/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=24.1843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.192 g/mol
• logS: 0.18513
• SlogP: 0.3189
• Reactive groups: 0

Topological Properties

• Globularity: 0.126385
• Sterimol/B1: 3.09775
• Sterimol/B2: 3.17787
• Sterimol/B3: 3.35414
• Sterimol/B4: 3.6457
• Sterimol/L: 10.8041

Surface and Volume Properties

• Accessible surface: 328.124
• Positive charged surface: 281.577
• Negative charged surface: 46.5478
• Volume: 138
• Hydrophobic surface: 264.196
• Hydrophilic surface: 63.928

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