NCID-ZINC04706242

MMsINC code: MMs02394872

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=152.747 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: 0.284221
• Sterimol/B1: 3.6318
• Sterimol/B2: 3.6785
• Sterimol/B3: 5.63156
• Sterimol/B4: 6.07759
• Sterimol/L: 14.0566

Surface and Volume Properties

• Accessible surface: 539.099
• Positive charged surface: 354.492
• Negative charged surface: 184.606
• Volume: 347.125
• Hydrophobic surface: 318.777
• Hydrophilic surface: 220.322

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