ACROSORGANICS-ZINC04658603

MMsINC code: MMs00018453

• Type: Neutral
• Formula: C₂H₅NO₂
• SMILES: O=C(NO)C
• InChI: InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

Potential Energy
Epot(MMFF94)=25.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 75.067 g/mol
• logS: 0.32015
• SlogP: -0.4883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559869
• Sterimol/B1: 1.99974
• Sterimol/B2: 2.44377
• Sterimol/B3: 2.51205
• Sterimol/B4: 3.62315
• Sterimol/L: 7.99682

Surface and Volume Properties

• Accessible surface: 224.027
• Positive charged surface: 133.943
• Negative charged surface: 90.0844
• Volume: 67.375
• Hydrophobic surface: 85.8012
• Hydrophilic surface: 138.2258

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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