ASINEX-ZINC03947443

MMsINC code: MMs00294671

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C
• InChI: InChI=1/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=122.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -5.56265
• SlogP: 5.2062
• Reactive groups: 0

Topological Properties

• Globularity: 0.125232
• Sterimol/B1: 2.92528
• Sterimol/B2: 4.32198
• Sterimol/B3: 4.83698
• Sterimol/B4: 4.90495
• Sterimol/L: 14.6018

Surface and Volume Properties

• Accessible surface: 516.532
• Positive charged surface: 367.551
• Negative charged surface: 148.98
• Volume: 313.625
• Hydrophobic surface: 379.069
• Hydrophilic surface: 137.463

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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