IBS-ZINC00001215

MMsINC code: MMs01728237

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
• InChI: InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=157.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.59288
• SlogP: 2.8108
• Reactive groups: 1

Topological Properties

• Globularity: 0.170249
• Sterimol/B1: 1.969
• Sterimol/B2: 3.39387
• Sterimol/B3: 5.07438
• Sterimol/B4: 6.26347
• Sterimol/L: 15.6863

Surface and Volume Properties

• Accessible surface: 534.656
• Positive charged surface: 364.068
• Negative charged surface: 170.588
• Volume: 337
• Hydrophobic surface: 364.845
• Hydrophilic surface: 169.811

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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