PUBCHEM-ZINC05167152

MMsINC code: MMs03219416

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1CC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=CC1=O)C
• InChI: InChI=1/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=130.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -5.61769
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.133043
• Sterimol/B1: 2.41219
• Sterimol/B2: 3.36624
• Sterimol/B3: 4.04866
• Sterimol/B4: 6.6053
• Sterimol/L: 15.025

Surface and Volume Properties

• Accessible surface: 526.228
• Positive charged surface: 347.321
• Negative charged surface: 178.907
• Volume: 331.5
• Hydrophobic surface: 383.426
• Hydrophilic surface: 142.802

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