NCID-ZINC04744088

MMsINC code: MMs02399785

• Type: Neutral
• Formula: C₂₁H₂₇FO₄
• SMILES: FCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C
• InChI: InChI=1/C21H27FO4/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=171.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.441 g/mol
• logS: -3.88313
• SlogP: 2.5348
• Reactive groups: 1

Topological Properties

• Globularity: 0.139434
• Sterimol/B1: 2.3843
• Sterimol/B2: 3.87623
• Sterimol/B3: 5.03136
• Sterimol/B4: 5.05343
• Sterimol/L: 15.1906

Surface and Volume Properties

• Accessible surface: 527.607
• Positive charged surface: 328.673
• Negative charged surface: 198.933
• Volume: 336.5
• Hydrophobic surface: 325.844
• Hydrophilic surface: 201.763

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