ACROSORGANICS-ZINC01693960

MMsINC code: MMs00011241

• Type: Neutral
• Formula: C₈H₁₄O₂
• SMILES: OC(=O)\C=C\CCCCC
• InChI: InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

Potential Energy
Epot(MMFF94)=-0.881905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -2.47389
• SlogP: 2.2075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544898
• Sterimol/B1: 2.65137
• Sterimol/B2: 2.82317
• Sterimol/B3: 3.21453
• Sterimol/B4: 3.45564
• Sterimol/L: 13.9724

Surface and Volume Properties

• Accessible surface: 373.249
• Positive charged surface: 256.574
• Negative charged surface: 116.676
• Volume: 158.25
• Hydrophobic surface: 238.147
• Hydrophilic surface: 135.102

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