AURORAFEINCHEMIE-ZINC06779973

MMsINC code: MMs00481621

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C(=O)CCC(O)CC(=O)CC3
• InChI: InChI=1/C22H30O6/c1-21-8-6-16-18(4-2-14(23)11-15(24)3-5-19(16)25)22(21,27)9-7-17(21)13-10-20(26)28-12-13/h10,15-18,24,27H,2-9,11-12H2,1H3/t15-,16+,17-,18-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=168.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -2.09087
• SlogP: 2.1064
• Reactive groups: 0

Topological Properties

• Globularity: 0.197425
• Sterimol/B1: 2.22107
• Sterimol/B2: 3.64433
• Sterimol/B3: 5.12701
• Sterimol/B4: 7.42926
• Sterimol/L: 14.2554

Surface and Volume Properties

• Accessible surface: 540.511
• Positive charged surface: 366.521
• Negative charged surface: 173.989
• Volume: 360.75
• Hydrophobic surface: 353.07
• Hydrophilic surface: 187.441

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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