PUBCHEM-ZINC04095550

MMsINC code: MMs03089408

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)CO)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=161.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.67749
• SlogP: 1.6391
• Reactive groups: 1

Topological Properties

• Globularity: 0.122752
• Sterimol/B1: 2.10061
• Sterimol/B2: 3.13927
• Sterimol/B3: 5.21583
• Sterimol/B4: 5.85773
• Sterimol/L: 15.5411

Surface and Volume Properties

• Accessible surface: 541.562
• Positive charged surface: 392.415
• Negative charged surface: 149.147
• Volume: 340.875
• Hydrophobic surface: 365.05
• Hydrophilic surface: 176.512

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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