ACROSORGANICS-ZINC03590964

MMsINC code: MMs00015025

• Type: Neutral
• Formula: C₆H₉NO
• SMILES: O=C1N(CCC1)C=C
• InChI: InChI=1/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2

Potential Energy
Epot(MMFF94)=16.0527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.144 g/mol
• logS: -0.15263
• SlogP: 0.7523
• Reactive groups: 1

Topological Properties

• Globularity: 0.0859673
• Sterimol/B1: 2.73103
• Sterimol/B2: 2.74344
• Sterimol/B3: 2.86182
• Sterimol/B4: 4.51503
• Sterimol/L: 9.28234

Surface and Volume Properties

• Accessible surface: 290.888
• Positive charged surface: 181.221
• Negative charged surface: 109.667
• Volume: 116.75
• Hydrophobic surface: 206.299
• Hydrophilic surface: 84.589

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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