PUBCHEM-ZINC05134479

MMsINC code: MMs03209450

• Type: Neutral
• Formula: C₉H₁₀O₂
• SMILES: OC1=C2CCC(C1=O)C12CC1
• InChI: InChI=1/C9H10O2/c10-7-5-1-2-6(8(7)11)9(5)3-4-9/h5,11H,1-4H2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=104.363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.177 g/mol
• logS: -1.05955
• SlogP: 1.5714
• Reactive groups: 1

Topological Properties

• Globularity: 0.371549
• Sterimol/B1: 2.29419
• Sterimol/B2: 2.8723
• Sterimol/B3: 3.85304
• Sterimol/B4: 4.76155
• Sterimol/L: 8.59718

Surface and Volume Properties

• Accessible surface: 322.049
• Positive charged surface: 204.281
• Negative charged surface: 117.768
• Volume: 146.75
• Hydrophobic surface: 206.486
• Hydrophilic surface: 115.563

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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