PUBCHEM-ZINC06468430

MMsINC code: MMs03750051

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: OC1(CCC2C3C(=CCC12C)C1(CC(C)C(=O)C=C1CC3)C)C
• InChI: InChI=1/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=127.369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -3.96376
• SlogP: 4.4354
• Reactive groups: 1

Topological Properties

• Globularity: 0.154488
• Sterimol/B1: 2.3164
• Sterimol/B2: 3.42818
• Sterimol/B3: 4.74191
• Sterimol/B4: 6.64639
• Sterimol/L: 14.1565

Surface and Volume Properties

• Accessible surface: 519.492
• Positive charged surface: 363.958
• Negative charged surface: 155.535
• Volume: 326.875
• Hydrophobic surface: 375.482
• Hydrophilic surface: 144.01

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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