NIH-ZINC06507053

MMsINC code: MMs02538410

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17+,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=163.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.87212
• SlogP: 1.8036
• Reactive groups: 1

Topological Properties

• Globularity: 0.118298
• Sterimol/B1: 2.49307
• Sterimol/B2: 3.66115
• Sterimol/B3: 3.82722
• Sterimol/B4: 7.52329
• Sterimol/L: 15.7214

Surface and Volume Properties

• Accessible surface: 566.342
• Positive charged surface: 377.172
• Negative charged surface: 189.171
• Volume: 358.875
• Hydrophobic surface: 329.18
• Hydrophilic surface: 237.162

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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