PUBCHEM-ZINC06468719

MMsINC code: MMs03750338

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=17.5216 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: 0.200124
• Sterimol/B1: 2.25302
• Sterimol/B2: 2.53568
• Sterimol/B3: 3.23563
• Sterimol/B4: 4.41234
• Sterimol/L: 7.94579

Surface and Volume Properties

• Accessible surface: 260.349
• Positive charged surface: 173.371
• Negative charged surface: 86.9782
• Volume: 97.125
• Hydrophobic surface: 142.949
• Hydrophilic surface: 117.4

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