ACROSORGANICS-ZINC04658592

MMsINC code: MMs00018448

• Type: Neutral
• Formula: C₃H₉NO
• SMILES: OC(CN)C
• InChI: InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=9.1152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 75.111 g/mol
• logS: 0.59343
• SlogP: -0.6741
• Reactive groups: 0

Topological Properties

• Globularity: 0.152296
• Sterimol/B1: 2.5351
• Sterimol/B2: 2.65383
• Sterimol/B3: 2.88183
• Sterimol/B4: 3.89381
• Sterimol/L: 8.19849

Surface and Volume Properties

• Accessible surface: 247.109
• Positive charged surface: 196.28
• Negative charged surface: 50.8289
• Volume: 83.5
• Hydrophobic surface: 116.797
• Hydrophilic surface: 130.312

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