ACROSORGANICS-ZINC03861308

MMsINC code: MMs00015830

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: O=C1CCCC1C(=O)C
• InChI: InChI=1/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=9.39328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -0.45138
• SlogP: 0.9446
• Reactive groups: 0

Topological Properties

• Globularity: 0.157535
• Sterimol/B1: 2.9265
• Sterimol/B2: 3.30598
• Sterimol/B3: 3.60533
• Sterimol/B4: 3.92526
• Sterimol/L: 9.47677

Surface and Volume Properties

• Accessible surface: 301.733
• Positive charged surface: 191.554
• Negative charged surface: 110.18
• Volume: 127.375
• Hydrophobic surface: 232.497
• Hydrophilic surface: 69.236

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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