ACROSORGANICS-ZINC04701625

MMsINC code: MMs00018501

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=NC(C)(C)C
• InChI: InChI=1/C4H9NO/c1-4(2,3)5-6/h1-3H3

Potential Energy
Epot(MMFF94)=14.0186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: -0.99959
• SlogP: 1.5513
• Reactive groups: 0

Topological Properties

• Globularity: 0.610192
• Sterimol/B1: 2.37526
• Sterimol/B2: 2.52454
• Sterimol/B3: 4.17708
• Sterimol/B4: 4.87397
• Sterimol/L: 6.8734

Surface and Volume Properties

• Accessible surface: 257.629
• Positive charged surface: 143.072
• Negative charged surface: 114.557
• Volume: 94.875
• Hydrophobic surface: 199.024
• Hydrophilic surface: 58.605

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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