NCID-ZINC04428410

MMsINC code: MMs02386787

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O(C(=O)CC)C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C22H32O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=154.258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -3.6258
• SlogP: 3.8109
• Reactive groups: 1

Topological Properties

• Globularity: 0.0918975
• Sterimol/B1: 3.18144
• Sterimol/B2: 3.35653
• Sterimol/B3: 4.15588
• Sterimol/B4: 5.74992
• Sterimol/L: 18.0971

Surface and Volume Properties

• Accessible surface: 586.743
• Positive charged surface: 415.643
• Negative charged surface: 171.101
• Volume: 358.875
• Hydrophobic surface: 447.502
• Hydrophilic surface: 139.241

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