NCID-ZINC01759048

MMsINC code: MMs02366300

• Type: Neutral
• Formula: C₄H₁₁NO
• SMILES: OC(CC)CN
• InChI: InChI=1/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=10.1068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.138 g/mol
• logS: 0.39166
• SlogP: -0.284
• Reactive groups: 0

Topological Properties

• Globularity: 0.146697
• Sterimol/B1: 2.6392
• Sterimol/B2: 3.1254
• Sterimol/B3: 3.15859
• Sterimol/B4: 3.23645
• Sterimol/L: 9.44591

Surface and Volume Properties

• Accessible surface: 273.897
• Positive charged surface: 216.747
• Negative charged surface: 57.1499
• Volume: 102.75
• Hydrophobic surface: 148.143
• Hydrophilic surface: 125.754

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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