NCID-ZINC05104555

MMsINC code: MMs02440882

• Type: Neutral
• Formula: C₂₀H₃₂O₂
• SMILES: OC(=O)C1(C2CC=C3C(CCC(C3)(CC)C)C2(CCC1)C)C
• InChI: InChI=1/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16H,5-6,8-13H2,1-4H3,(H,21,22)/t15-,16-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=105.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.474 g/mol
• logS: -6.27209
• SlogP: 5.4302
• Reactive groups: 0

Topological Properties

• Globularity: 0.179892
• Sterimol/B1: 2.47959
• Sterimol/B2: 3.88065
• Sterimol/B3: 4.7995
• Sterimol/B4: 5.30485
• Sterimol/L: 14.0891

Surface and Volume Properties

• Accessible surface: 515.483
• Positive charged surface: 366.843
• Negative charged surface: 148.641
• Volume: 322.125
• Hydrophobic surface: 365.416
• Hydrophilic surface: 150.067

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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