PUBCHEM-ZINC05976183

MMsINC code: MMs03471666

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: OC1CC2CCC3C4CC=C(C(=O)C)C4(CC=C3C2(CC1)C)C
• InChI: InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,9,14-16,18,23H,4-5,7-8,10-12H2,1-3H3/t14-,15-,16+,18-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=147.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -4.77227
• SlogP: 4.4354
• Reactive groups: 1

Topological Properties

• Globularity: 0.116294
• Sterimol/B1: 1.99204
• Sterimol/B2: 3.44271
• Sterimol/B3: 3.81885
• Sterimol/B4: 6.40184
• Sterimol/L: 15.6348

Surface and Volume Properties

• Accessible surface: 513.136
• Positive charged surface: 353.928
• Negative charged surface: 159.209
• Volume: 322.875
• Hydrophobic surface: 373.282
• Hydrophilic surface: 139.854

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