ACROSORGANICS-ZINC02034873

MMsINC code: MMs00012559

• Type: Neutral
• Formula: C₇H₁₂O
• SMILES: O=C1CCCCCC1
• InChI: InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2

Potential Energy
Epot(MMFF94)=14.2656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.172 g/mol
• logS: -1.26855
• SlogP: 1.9097
• Reactive groups: 0

Topological Properties

• Globularity: 0.330939
• Sterimol/B1: 2.81586
• Sterimol/B2: 3.09424
• Sterimol/B3: 3.27998
• Sterimol/B4: 4.70029
• Sterimol/L: 8.55321

Surface and Volume Properties

• Accessible surface: 286.677
• Positive charged surface: 198.024
• Negative charged surface: 88.6521
• Volume: 125.375
• Hydrophobic surface: 240.993
• Hydrophilic surface: 45.684

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