NCID-ZINC04706240

MMsINC code: MMs02394870

• Type: Neutral
• Formula: C₂₁H₂₉FO₅
• SMILES: FC1CC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC2(C)C1(O)C(=O)CO
• InChI: InChI=1/C21H29FO5/c1-19-6-5-12(24)7-11(19)3-4-13-14-8-16(22)21(27,17(26)10-23)20(14,2)9-15(25)18(13)19/h7,13-16,18,23,25,27H,3-6,8-10H2,1-2H3/t13-,14+,15+,16-,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=161.277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.456 g/mol
• logS: -3.05669
• SlogP: 2.1495
• Reactive groups: 1

Topological Properties

• Globularity: 0.141223
• Sterimol/B1: 2.10481
• Sterimol/B2: 4.00981
• Sterimol/B3: 5.37722
• Sterimol/B4: 6.06823
• Sterimol/L: 15.6405

Surface and Volume Properties

• Accessible surface: 552.11
• Positive charged surface: 367.499
• Negative charged surface: 184.611
• Volume: 346.75
• Hydrophobic surface: 320.123
• Hydrophilic surface: 231.987

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