PUBCHEM-ZINC03643332

MMsINC code: MMs03032175

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1CC2(C3C4(CC(CC3)C(=C)C4=O)C1=O)CCC(O)C(COC(=O)C)(C)C2C=O
• InChI: InChI=1/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16+,17+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=149.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -2.76185
• SlogP: 1.6104
• Reactive groups: 1

Topological Properties

• Globularity: 0.171222
• Sterimol/B1: 2.84387
• Sterimol/B2: 3.88017
• Sterimol/B3: 4.38636
• Sterimol/B4: 6.66683
• Sterimol/L: 15.8042

Surface and Volume Properties

• Accessible surface: 576.613
• Positive charged surface: 357.834
• Negative charged surface: 218.78
• Volume: 368.875
• Hydrophobic surface: 354.871
• Hydrophilic surface: 221.742

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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