AURORAFEINCHEMIE-ZINC03881621

MMsINC code: MMs00457562

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(O)(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19-,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=134.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -4.57351
• SlogP: 4.201
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693462
• Sterimol/B1: 2.14181
• Sterimol/B2: 3.25205
• Sterimol/B3: 3.73943
• Sterimol/B4: 6.39774
• Sterimol/L: 18.4355

Surface and Volume Properties

• Accessible surface: 601.64
• Positive charged surface: 408.693
• Negative charged surface: 192.946
• Volume: 375.75
• Hydrophobic surface: 466.349
• Hydrophilic surface: 135.291

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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