PUBCHEM-ZINC03650169

MMsINC code: MMs03033747

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)CC1CC12CC2
• InChI: InChI=1/C7H10O2/c8-6(9)3-5-4-7(5)1-2-7/h5H,1-4H2,(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=30.7786 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -1.65231
• SlogP: 1.2612
• Reactive groups: 0

Topological Properties

• Globularity: 0.150787
• Sterimol/B1: 2.50354
• Sterimol/B2: 3.39751
• Sterimol/B3: 3.95061
• Sterimol/B4: 4.00561
• Sterimol/L: 10.7587

Surface and Volume Properties

• Accessible surface: 324.361
• Positive charged surface: 210.531
• Negative charged surface: 113.83
• Volume: 130.75
• Hydrophobic surface: 167.727
• Hydrophilic surface: 156.634

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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