PUBCHEM-ZINC03872299

MMsINC code: MMs03081143

• Type: Neutral
• Formula: C₂₇H₃₄F₂O₇
• SMILES: FC12C(C3CCC(OC(=O)CCC)(C(=O)COC(=O)C)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20+,21+,24+,25+,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=248.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.558 g/mol
• logS: -5.05881
• SlogP: 4.3593
• Reactive groups: 1

Topological Properties

• Globularity: 0.157916
• Sterimol/B1: 3.69747
• Sterimol/B2: 5.12756
• Sterimol/B3: 5.80163
• Sterimol/B4: 6.9721
• Sterimol/L: 17.4672

Surface and Volume Properties

• Accessible surface: 688.707
• Positive charged surface: 423.357
• Negative charged surface: 265.351
• Volume: 451.625
• Hydrophobic surface: 471.652
• Hydrophilic surface: 217.055

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1