PUBCHEM-ZINC05639403

MMsINC code: MMs03331813

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O1C23C1C(=O)C=CC2(C1C(C2CCC(OC(=O)C)C2(CC1)C)CC3)C
• InChI: InChI=1/C21H28O4/c1-12(22)24-17-5-4-14-13-6-11-21-18(25-21)16(23)8-10-20(21,3)15(13)7-9-19(14,17)2/h8,10,13-15,17-18H,4-7,9,11H2,1-3H3/t13-,14-,15-,17-,18+,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=142.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -4.03294
• SlogP: 3.4372
• Reactive groups: 1

Topological Properties

• Globularity: 0.291229
• Sterimol/B1: 2.41774
• Sterimol/B2: 2.9768
• Sterimol/B3: 5.02057
• Sterimol/B4: 8.41961
• Sterimol/L: 12.9578

Surface and Volume Properties

• Accessible surface: 524.727
• Positive charged surface: 341.047
• Negative charged surface: 183.68
• Volume: 336.875
• Hydrophobic surface: 396.695
• Hydrophilic surface: 128.032

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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