NCID-ZINC01700387

MMsINC code: MMs02330139

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=CNC(C)C
• InChI: InChI=1/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)

Potential Energy
Epot(MMFF94)=-1.52591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: -0.31381
• SlogP: 0.1408
• Reactive groups: 0

Topological Properties

• Globularity: 0.227289
• Sterimol/B1: 2.46494
• Sterimol/B2: 2.75509
• Sterimol/B3: 2.93925
• Sterimol/B4: 4.44884
• Sterimol/L: 8.32003

Surface and Volume Properties

• Accessible surface: 262.45
• Positive charged surface: 192.027
• Negative charged surface: 70.4224
• Volume: 96.75
• Hydrophobic surface: 139.447
• Hydrophilic surface: 123.003

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