PUBCHEM-ZINC06066712

MMsINC code: MMs03519604

• Type: Neutral
• Formula: C₂₂H₂₉FO₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(O)C1=CC(=O)C=CC12C
• InChI: InChI=1/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16+,17-,19-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=219.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.466 g/mol
• logS: -2.78122
• SlogP: 1.2864
• Reactive groups: 1

Topological Properties

• Globularity: 0.126768
• Sterimol/B1: 2.57474
• Sterimol/B2: 3.35914
• Sterimol/B3: 4.09206
• Sterimol/B4: 6.37189
• Sterimol/L: 16.2161

Surface and Volume Properties

• Accessible surface: 561.572
• Positive charged surface: 370.205
• Negative charged surface: 191.367
• Volume: 365.125
• Hydrophobic surface: 307.865
• Hydrophilic surface: 253.707

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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