IBS-ZINC04023068

MMsINC code: MMs01874257

• Type: Neutral
• Formula: C₁₄H₂₀O₄
• SMILES: OC(=O)C1CC(=CCC1C(O)=O)CCC=C(C)C
• InChI: InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=26.9823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 252.31 g/mol
• logS: -1.69794
• SlogP: 2.8546
• Reactive groups: 0

Topological Properties

• Globularity: 0.106433
• Sterimol/B1: 2.28123
• Sterimol/B2: 3.74538
• Sterimol/B3: 4.89438
• Sterimol/B4: 5.35945
• Sterimol/L: 14.2367

Surface and Volume Properties

• Accessible surface: 485.891
• Positive charged surface: 334.574
• Negative charged surface: 151.317
• Volume: 251.875
• Hydrophobic surface: 315.607
• Hydrophilic surface: 170.284

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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