PUBCHEM-ZINC06415401

MMsINC code: MMs03716436

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: O=C1C=C2CCC3C(C2(CC1C)C)C(=O)CC1(C3CCC1C(=O)C)C
• InChI: InChI=1/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=245.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -4.14
• SlogP: 4.1485
• Reactive groups: 1

Topological Properties

• Globularity: 0.203574
• Sterimol/B1: 2.98611
• Sterimol/B2: 3.75435
• Sterimol/B3: 3.98402
• Sterimol/B4: 7.03559
• Sterimol/L: 13.0879

Surface and Volume Properties

• Accessible surface: 510.681
• Positive charged surface: 352.177
• Negative charged surface: 158.504
• Volume: 336.25
• Hydrophobic surface: 410.658
• Hydrophilic surface: 100.023

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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