NCID-ZINC04706232

MMsINC code: MMs02394860

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FC1CC2C3C(CCC2(C)C1(O)C(=O)CO)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H29FO4/c1-19-7-5-13(24)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-17(22)21(20,26)18(25)11-23/h9,14-17,23,26H,3-8,10-11H2,1-2H3/t14-,15+,16-,17+,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=182.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -4.7148
• SlogP: 3.1787
• Reactive groups: 1

Topological Properties

• Globularity: 0.136823
• Sterimol/B1: 2.63662
• Sterimol/B2: 3.59917
• Sterimol/B3: 4.81744
• Sterimol/B4: 5.26466
• Sterimol/L: 15.7923

Surface and Volume Properties

• Accessible surface: 535.784
• Positive charged surface: 357.425
• Negative charged surface: 178.359
• Volume: 340.625
• Hydrophobic surface: 346.626
• Hydrophilic surface: 189.158

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