ACROSORGANICS-ZINC01586734

MMsINC code: MMs00009570

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=C(N)CCC
• InChI: InChI=1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

Potential Energy
Epot(MMFF94)=-3.75607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: -0.59345
• SlogP: 0.2718
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795044
• Sterimol/B1: 2.26775
• Sterimol/B2: 2.37471
• Sterimol/B3: 2.37586
• Sterimol/B4: 3.60372
• Sterimol/L: 9.42913

Surface and Volume Properties

• Accessible surface: 263.869
• Positive charged surface: 194.145
• Negative charged surface: 69.7241
• Volume: 95
• Hydrophobic surface: 131.385
• Hydrophilic surface: 132.484

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