NCID-ZINC04416468

MMsINC code: MMs02386266

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2C(C3CCC(C(=O)C)C3(C1)C)CC(O)C1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=155.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.33268
• SlogP: 2.6651
• Reactive groups: 1

Topological Properties

• Globularity: 0.146173
• Sterimol/B1: 3.19671
• Sterimol/B2: 3.64728
• Sterimol/B3: 3.71014
• Sterimol/B4: 6.249
• Sterimol/L: 15.0632

Surface and Volume Properties

• Accessible surface: 531.046
• Positive charged surface: 356.772
• Negative charged surface: 174.274
• Volume: 336.25
• Hydrophobic surface: 363.627
• Hydrophilic surface: 167.419

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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