ACROSORGANICS-ZINC01766071

MMsINC code: MMs00011929

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)C1CC1C
• InChI: InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=10.7471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.41046
• SlogP: 0.727
• Reactive groups: 0

Topological Properties

• Globularity: 0.182687
• Sterimol/B1: 2.47194
• Sterimol/B2: 2.8685
• Sterimol/B3: 3.11021
• Sterimol/B4: 3.9086
• Sterimol/L: 9.37412

Surface and Volume Properties

• Accessible surface: 274.913
• Positive charged surface: 170.768
• Negative charged surface: 104.145
• Volume: 103
• Hydrophobic surface: 157.128
• Hydrophilic surface: 117.785

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1