AURORAFEINCHEMIE-ZINC04074059

MMsINC code: MMs00466812

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=156.777 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: 0.167355
• Sterimol/B1: 3.22121
• Sterimol/B2: 4.42785
• Sterimol/B3: 5.2917
• Sterimol/B4: 6.04136
• Sterimol/L: 16.6998

Surface and Volume Properties

• Accessible surface: 566.306
• Positive charged surface: 390.826
• Negative charged surface: 175.481
• Volume: 381.25
• Hydrophobic surface: 314.746
• Hydrophilic surface: 251.56

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