PUBCHEM-ZINC05965078

MMsINC code: MMs03465394

• Type: Neutral
• Formula: C₃H₉NO
• SMILES: O(N(C)C)C
• InChI: InChI=1/C3H9NO/c1-4(2)5-3/h1-3H3

Potential Energy
Epot(MMFF94)=13.5576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 75.111 g/mol
• logS: 0.49395
• SlogP: 0.1094
• Reactive groups: 1

Topological Properties

• Globularity: 0.128547
• Sterimol/B1: 2.20767
• Sterimol/B2: 2.35103
• Sterimol/B3: 2.51517
• Sterimol/B4: 4.80063
• Sterimol/L: 7.89498

Surface and Volume Properties

• Accessible surface: 258.246
• Positive charged surface: 245.484
• Negative charged surface: 12.7626
• Volume: 87.625
• Hydrophobic surface: 254.964
• Hydrophilic surface: 3.282

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