SIAL-ZINC02567642

MMsINC code: MMs03914564

• Type: Neutral
• Formula: C₄H₁₁NO₂
• SMILES: OC(C(N)CO)C
• InChI: InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=22.9249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.137 g/mol
• logS: 0.79597
• SlogP: -1.3132
• Reactive groups: 0

Topological Properties

• Globularity: 0.154335
• Sterimol/B1: 2.71891
• Sterimol/B2: 3.01717
• Sterimol/B3: 3.19988
• Sterimol/B4: 3.94006
• Sterimol/L: 9.3827

Surface and Volume Properties

• Accessible surface: 286.387
• Positive charged surface: 225.927
• Negative charged surface: 60.46
• Volume: 108.5
• Hydrophobic surface: 121.406
• Hydrophilic surface: 164.981

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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