PUBCHEM-ZINC04096804

MMsINC code: MMs03090120

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: OC1(CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14+,15-,16-,18-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=155.884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.08743
• SlogP: 1.5734
• Reactive groups: 1

Topological Properties

• Globularity: 0.124268
• Sterimol/B1: 2.29468
• Sterimol/B2: 3.43397
• Sterimol/B3: 5.77207
• Sterimol/B4: 5.7745
• Sterimol/L: 15.7261

Surface and Volume Properties

• Accessible surface: 555.932
• Positive charged surface: 414.449
• Negative charged surface: 141.483
• Volume: 351.75
• Hydrophobic surface: 346.663
• Hydrophilic surface: 209.269

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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