AURORAFEINCHEMIE-ZINC04082396

MMsINC code: MMs00467298

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C)CCC1=CC(=O)C=CC13C)C
• InChI: InChI=1/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19-,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=183.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.55867
• SlogP: 1.8036
• Reactive groups: 1

Topological Properties

• Globularity: 0.137283
• Sterimol/B1: 2.44233
• Sterimol/B2: 2.52778
• Sterimol/B3: 4.59106
• Sterimol/B4: 7.1008
• Sterimol/L: 15.5014

Surface and Volume Properties

• Accessible surface: 553.037
• Positive charged surface: 367.602
• Negative charged surface: 185.435
• Volume: 357
• Hydrophobic surface: 342.819
• Hydrophilic surface: 210.218

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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