NCID-ZINC04879749

MMsINC code: MMs02412016

• Type: Neutral
• Formula: C₈H₁₀O₂
• SMILES: O=C1C2CC(CC2)C1C=O
• InChI: InChI=1/C8H10O2/c9-4-7-5-1-2-6(3-5)8(7)10/h4-7H,1-3H2/t5-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=28.7498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.166 g/mol
• logS: -0.76017
• SlogP: 0.8005
• Reactive groups: 1

Topological Properties

• Globularity: 0.425078
• Sterimol/B1: 2.09789
• Sterimol/B2: 2.94288
• Sterimol/B3: 3.82617
• Sterimol/B4: 4.99096
• Sterimol/L: 9.38137

Surface and Volume Properties

• Accessible surface: 304.792
• Positive charged surface: 191.123
• Negative charged surface: 113.669
• Volume: 134.25
• Hydrophobic surface: 205.317
• Hydrophilic surface: 99.475

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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