AURORAFEINCHEMIE-ZINC04082426

MMsINC code: MMs00467307

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O1CCOC12CC13OC1CC1C4CCC(O)(C(=O)C)C4(CCC1C3(CC2)C)C
• InChI: InChI=1/C23H34O5/c1-14(24)22(25)7-5-16-15-12-18-23(28-18)13-21(26-10-11-27-21)9-8-20(23,3)17(15)4-6-19(16,22)2/h15-18,25H,4-13H2,1-3H3/t15-,16-,17-,18-,19-,20+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=159.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -3.81643
• SlogP: 3.2236
• Reactive groups: 1

Topological Properties

• Globularity: 0.0882664
• Sterimol/B1: 2.12785
• Sterimol/B2: 3.57932
• Sterimol/B3: 3.62418
• Sterimol/B4: 6.82131
• Sterimol/L: 16.7636

Surface and Volume Properties

• Accessible surface: 577.918
• Positive charged surface: 420.948
• Negative charged surface: 156.97
• Volume: 377
• Hydrophobic surface: 472.757
• Hydrophilic surface: 105.161

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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