PUBCHEM-ZINC05764374

MMsINC code: MMs03377875

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(C4(CCC(O)CC4(O)CC3)C)C(O)CC12C=O
• InChI: InChI=1/C23H32O7/c1-20-5-2-14(25)9-22(20,28)6-3-16-19(20)17(26)10-21(12-24)15(4-7-23(16,21)29)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,19-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=172.215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -1.91315
• SlogP: 0.869
• Reactive groups: 1

Topological Properties

• Globularity: 0.228273
• Sterimol/B1: 2.90592
• Sterimol/B2: 3.23483
• Sterimol/B3: 5.33992
• Sterimol/B4: 6.17592
• Sterimol/L: 15.2671

Surface and Volume Properties

• Accessible surface: 565.319
• Positive charged surface: 388.932
• Negative charged surface: 176.387
• Volume: 379.25
• Hydrophobic surface: 299.303
• Hydrophilic surface: 266.016

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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