NCID-ZINC04803403

MMsINC code: MMs02407989

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FC12C(C3CC(O)C(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H29FO4/c1-11(23)18-16(25)9-15-14-5-4-12-8-13(24)6-7-20(12,3)21(14,22)17(26)10-19(15,18)2/h8,14-18,25-26H,4-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=160.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -2.63329
• SlogP: 3.1771
• Reactive groups: 1

Topological Properties

• Globularity: 0.125948
• Sterimol/B1: 2.15664
• Sterimol/B2: 3.40853
• Sterimol/B3: 3.77467
• Sterimol/B4: 6.62182
• Sterimol/L: 14.7942

Surface and Volume Properties

• Accessible surface: 531.276
• Positive charged surface: 344.314
• Negative charged surface: 186.962
• Volume: 341.875
• Hydrophobic surface: 352.958
• Hydrophilic surface: 178.318

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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