NCID-ZINC05029112

MMsINC code: MMs02429930

• Type: Neutral
• Formula: C₁₃H₂₀O₄
• SMILES: OC(=O)C12CC(CC1CC(C(O)=O)C2(C)C)C
• InChI: InChI=1/C13H20O4/c1-7-4-8-5-9(10(14)15)12(2,3)13(8,6-7)11(16)17/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)/t7-,8-,9+,13+/m0/s1

Potential Energy
Epot(MMFF94)=90.7828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.299 g/mol
• logS: -2.52516
• SlogP: 2.2342
• Reactive groups: 0

Topological Properties

• Globularity: 0.321368
• Sterimol/B1: 3.63104
• Sterimol/B2: 3.98037
• Sterimol/B3: 4.17795
• Sterimol/B4: 4.42788
• Sterimol/L: 12.0479

Surface and Volume Properties

• Accessible surface: 409.98
• Positive charged surface: 281.856
• Negative charged surface: 128.124
• Volume: 230.125
• Hydrophobic surface: 235.473
• Hydrophilic surface: 174.507

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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