NCID-ZINC04213338

MMsINC code: MMs02383089

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FC12C(C3CCC(O)(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=171.418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -2.76513
• SlogP: 3.3212
• Reactive groups: 1

Topological Properties

• Globularity: 0.13149
• Sterimol/B1: 2.20569
• Sterimol/B2: 3.63924
• Sterimol/B3: 3.64673
• Sterimol/B4: 6.49293
• Sterimol/L: 14.8652

Surface and Volume Properties

• Accessible surface: 526.078
• Positive charged surface: 340.67
• Negative charged surface: 185.408
• Volume: 341
• Hydrophobic surface: 367.288
• Hydrophilic surface: 158.79

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1