ACROSORGANICS-ZINC01577097

MMsINC code: MMs00009398

• Type: Neutral
• Formula: C₅H₈O
• SMILES: O=C(C)C1CC1
• InChI: InChI=1/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3

Potential Energy
Epot(MMFF94)=17.5097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.118 g/mol
• logS: -0.23811
• SlogP: 0.9854
• Reactive groups: 0

Topological Properties

• Globularity: 0.199941
• Sterimol/B1: 2.8169
• Sterimol/B2: 2.827
• Sterimol/B3: 2.97575
• Sterimol/B4: 3.52546
• Sterimol/L: 8.17707

Surface and Volume Properties

• Accessible surface: 263.77
• Positive charged surface: 165.661
• Negative charged surface: 98.109
• Volume: 99
• Hydrophobic surface: 186.151
• Hydrophilic surface: 77.619

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