AURORAFEINCHEMIE-ZINC03881609

MMsINC code: MMs00457558

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C)CCC1=CC(=O)CCC13C)C
• InChI: InChI=1/C22H32O5/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/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16+,17-,19-,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=156.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -3.13654
• SlogP: 2.0276
• Reactive groups: 1

Topological Properties

• Globularity: 0.129303
• Sterimol/B1: 2.31156
• Sterimol/B2: 2.54299
• Sterimol/B3: 4.75723
• Sterimol/B4: 7.18992
• Sterimol/L: 15.2176

Surface and Volume Properties

• Accessible surface: 562.601
• Positive charged surface: 382.032
• Negative charged surface: 180.568
• Volume: 364
• Hydrophobic surface: 344.349
• Hydrophilic surface: 218.252

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