PUBCHEM-ZINC06272990

MMsINC code: MMs03651848

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: O(C(=O)CC)C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C
• InChI: InChI=1/C22H30O4/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/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16+,18+,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=111.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -3.51999
• SlogP: 4.0191
• Reactive groups: 1

Topological Properties

• Globularity: 0.0961487
• Sterimol/B1: 3.32914
• Sterimol/B2: 3.97176
• Sterimol/B3: 4.03195
• Sterimol/B4: 5.89913
• Sterimol/L: 17.1666

Surface and Volume Properties

• Accessible surface: 580.235
• Positive charged surface: 388.28
• Negative charged surface: 191.955
• Volume: 354.75
• Hydrophobic surface: 432.179
• Hydrophilic surface: 148.056

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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