PUBCHEM-ZINC04530935

MMsINC code: MMs03129743

• Type: Neutral
• Formula: C₉H₁₄O₂
• SMILES: O=C1C(C)C(=O)C(CC1C)C
• InChI: InChI=1/C9H14O2/c1-5-4-6(2)9(11)7(3)8(5)10/h5-7H,4H2,1-3H3/t5-,6+,7-

Potential Energy
Epot(MMFF94)=15.7746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.209 g/mol
• logS: -0.85492
• SlogP: 1.4366
• Reactive groups: 0

Topological Properties

• Globularity: 0.181091
• Sterimol/B1: 2.36507
• Sterimol/B2: 2.59309
• Sterimol/B3: 3.25038
• Sterimol/B4: 7.38416
• Sterimol/L: 8.9345

Surface and Volume Properties

• Accessible surface: 346.736
• Positive charged surface: 242.477
• Negative charged surface: 104.258
• Volume: 161.25
• Hydrophobic surface: 234.431
• Hydrophilic surface: 112.305

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1