PUBCHEM-ZINC06467705

MMsINC code: MMs03749421

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=C(C(N)C)C
• InChI: InChI=1/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=18.6282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: 0.05218
• SlogP: -0.0774
• Reactive groups: 0

Topological Properties

• Globularity: 0.183208
• Sterimol/B1: 2.17113
• Sterimol/B2: 2.82279
• Sterimol/B3: 3.0358
• Sterimol/B4: 4.59853
• Sterimol/L: 7.97834

Surface and Volume Properties

• Accessible surface: 261.537
• Positive charged surface: 177.369
• Negative charged surface: 84.1682
• Volume: 97.625
• Hydrophobic surface: 144.773
• Hydrophilic surface: 116.764

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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