AURORAFEINCHEMIE-ZINC04027538

MMsINC code: MMs00462254

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O1C2(C(OC1(C)C)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)=O
• InChI: InChI=1/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/t14-,15+,16-,17-,18+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=177.907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -4.3692
• SlogP: 2.8499
• Reactive groups: 1

Topological Properties

• Globularity: 0.202475
• Sterimol/B1: 2.21758
• Sterimol/B2: 3.11113
• Sterimol/B3: 5.91367
• Sterimol/B4: 6.61304
• Sterimol/L: 16.1382

Surface and Volume Properties

• Accessible surface: 578.982
• Positive charged surface: 372.816
• Negative charged surface: 206.165
• Volume: 374.25
• Hydrophobic surface: 358.695
• Hydrophilic surface: 220.287

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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