PUBCHEM-ZINC06158635

MMsINC code: MMs03569722

• Type: Neutral
• Formula: C₂₁H₂₇FO₃
• SMILES: FC12C(C3CC=C(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=159.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.442 g/mol
• logS: -3.26851
• SlogP: 4.1264
• Reactive groups: 1

Topological Properties

• Globularity: 0.172549
• Sterimol/B1: 2.99659
• Sterimol/B2: 3.9838
• Sterimol/B3: 4.11616
• Sterimol/B4: 6.38413
• Sterimol/L: 14.189

Surface and Volume Properties

• Accessible surface: 514.966
• Positive charged surface: 325.086
• Negative charged surface: 189.88
• Volume: 329.75
• Hydrophobic surface: 343.085
• Hydrophilic surface: 171.881

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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