PUBCHEM-ZINC02545318

MMsINC code: MMs02898573

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)\C=C\CCC=C
• InChI: InChI=1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2,5-6H,1,3-4H2,(H,8,9)/b6-5+

Potential Energy
Epot(MMFF94)=7.61509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -1.60607
• SlogP: 1.5934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741614
• Sterimol/B1: 2.19048
• Sterimol/B2: 2.39567
• Sterimol/B3: 3.0702
• Sterimol/B4: 3.70296
• Sterimol/L: 12.4783

Surface and Volume Properties

• Accessible surface: 339.614
• Positive charged surface: 199.569
• Negative charged surface: 140.045
• Volume: 135
• Hydrophobic surface: 173.72
• Hydrophilic surface: 165.894

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