NCID-ZINC04744099

MMsINC code: MMs02399792

• Type: Neutral
• Formula: C₂₁H₂₉FO₅
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)CO)C3(CC2O)C)C1)C
• InChI: InChI=1/C21H29FO5/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/h7,12-13,15-16,18,23,25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=174.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.456 g/mol
• logS: -2.74964
• SlogP: 2.1495
• Reactive groups: 1

Topological Properties

• Globularity: 0.121931
• Sterimol/B1: 2.06643
• Sterimol/B2: 3.231
• Sterimol/B3: 5.25381
• Sterimol/B4: 5.74392
• Sterimol/L: 15.4334

Surface and Volume Properties

• Accessible surface: 546.948
• Positive charged surface: 360.171
• Negative charged surface: 186.777
• Volume: 348.625
• Hydrophobic surface: 318.099
• Hydrophilic surface: 228.849

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