PUBCHEM-ZINC03876181

MMsINC code: MMs03083285

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1CC2C3C(CCC2(C)C1C(=O)C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=105.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.98439
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.174453
• Sterimol/B1: 2.05805
• Sterimol/B2: 3.0283
• Sterimol/B3: 5.2026
• Sterimol/B4: 6.68831
• Sterimol/L: 14.5678

Surface and Volume Properties

• Accessible surface: 521.285
• Positive charged surface: 339.09
• Negative charged surface: 182.195
• Volume: 333.125
• Hydrophobic surface: 381.668
• Hydrophilic surface: 139.617

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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