NCID-ZINC03875362

MMsINC code: MMs02381756

• Type: Neutral
• Formula: C₂₁H₂₇FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)CO)C3(CC2O)C)C1)C
• InChI: InChI=1/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=179.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.44 g/mol
• logS: -3.17177
• SlogP: 1.9255
• Reactive groups: 1

Topological Properties

• Globularity: 0.130593
• Sterimol/B1: 2.42902
• Sterimol/B2: 4.12845
• Sterimol/B3: 5.04082
• Sterimol/B4: 5.08797
• Sterimol/L: 15.5817

Surface and Volume Properties

• Accessible surface: 542.264
• Positive charged surface: 343.507
• Negative charged surface: 198.757
• Volume: 340.125
• Hydrophobic surface: 305.619
• Hydrophilic surface: 236.645

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