CHEMSTAR-ZINC04658570

MMsINC code: MMs01120133

• Type: Neutral
• Formula: C₃H₇NO
• SMILES: O=C(CN)C
• InChI: InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

Potential Energy
Epot(MMFF94)=17.6603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 73.095 g/mol
• logS: 0.37939
• SlogP: -0.4659
• Reactive groups: 1

Topological Properties

• Globularity: 0.0993691
• Sterimol/B1: 2.40175
• Sterimol/B2: 2.46074
• Sterimol/B3: 2.66722
• Sterimol/B4: 3.44526
• Sterimol/L: 8.04938

Surface and Volume Properties

• Accessible surface: 238.117
• Positive charged surface: 169.207
• Negative charged surface: 68.9097
• Volume: 79
• Hydrophobic surface: 131.122
• Hydrophilic surface: 106.995

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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