ACROSORGANICS-ZINC01577199

MMsINC code: MMs00009434

• Type: Neutral
• Formula: C₇H₁₄O₂
• SMILES: OC(=O)CCCCCC
• InChI: InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=-6.26351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.187 g/mol
• logS: -1.85639
• SlogP: 2.0414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0489234
• Sterimol/B1: 2.37533
• Sterimol/B2: 2.37598
• Sterimol/B3: 2.91587
• Sterimol/B4: 3.01545
• Sterimol/L: 13.1384

Surface and Volume Properties

• Accessible surface: 350.014
• Positive charged surface: 258.332
• Negative charged surface: 91.6827
• Volume: 143.25
• Hydrophobic surface: 227.349
• Hydrophilic surface: 122.665

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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