ACROSORGANICS-ZINC01484944

MMsINC code: MMs00008786

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=C(N)C(C)C
• InChI: InChI=1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)

Potential Energy
Epot(MMFF94)=0.749022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: -0.28
• SlogP: 0.1277
• Reactive groups: 0

Topological Properties

• Globularity: 0.186544
• Sterimol/B1: 2.04091
• Sterimol/B2: 2.56671
• Sterimol/B3: 3.2216
• Sterimol/B4: 4.94912
• Sterimol/L: 8.14262

Surface and Volume Properties

• Accessible surface: 257.507
• Positive charged surface: 177.266
• Negative charged surface: 80.2419
• Volume: 94.625
• Hydrophobic surface: 117.451
• Hydrophilic surface: 140.056

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1