PUBCHEM-ZINC06067513

MMsINC code: MMs03520464

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C
• InChI: InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=129.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.13317
• SlogP: 3.2401
• Reactive groups: 1

Topological Properties

• Globularity: 0.155515
• Sterimol/B1: 1.99558
• Sterimol/B2: 4.51366
• Sterimol/B3: 5.0488
• Sterimol/B4: 5.40101
• Sterimol/L: 14.1178

Surface and Volume Properties

• Accessible surface: 502.538
• Positive charged surface: 353.777
• Negative charged surface: 148.761
• Volume: 317.75
• Hydrophobic surface: 346.397
• Hydrophilic surface: 156.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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