IBS-ZINC02106696

MMsINC code: MMs01786501

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC(=O)C1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C
• InChI: InChI=1/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=111.738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -6.05151
• SlogP: 4.90487
• Reactive groups: 0

Topological Properties

• Globularity: 0.134816
• Sterimol/B1: 3.02518
• Sterimol/B2: 3.98507
• Sterimol/B3: 4.57281
• Sterimol/B4: 5.36407
• Sterimol/L: 14.5393

Surface and Volume Properties

• Accessible surface: 518.368
• Positive charged surface: 358.116
• Negative charged surface: 160.252
• Volume: 313
• Hydrophobic surface: 387.266
• Hydrophilic surface: 131.102

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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