PUBCHEM-ZINC05242058

MMsINC code: MMs03226993

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=126.961 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: 0.283772
• Sterimol/B1: 2.51204
• Sterimol/B2: 3.22487
• Sterimol/B3: 5.14885
• Sterimol/B4: 8.9769
• Sterimol/L: 13.675

Surface and Volume Properties

• Accessible surface: 558.512
• Positive charged surface: 386.75
• Negative charged surface: 171.761
• Volume: 360.375
• Hydrophobic surface: 411.599
• Hydrophilic surface: 146.913

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