NCID-ZINC04744032

MMsINC code: MMs02399759

• Type: Neutral
• Formula: C₁₉H₂₅FO₃
• SMILES: FC1C2(C(C3C(C1O)C1(C(=CC(=O)C=C1)CC3)C)CCC2O)C
• InChI: InChI=1/C19H25FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h7-9,12-17,22-23H,3-6H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=156.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.404 g/mol
• logS: -3.35001
• SlogP: 2.9939
• Reactive groups: 1

Topological Properties

• Globularity: 0.15832
• Sterimol/B1: 2.07612
• Sterimol/B2: 3.48506
• Sterimol/B3: 5.29062
• Sterimol/B4: 5.48888
• Sterimol/L: 14.3752

Surface and Volume Properties

• Accessible surface: 485.97
• Positive charged surface: 325.179
• Negative charged surface: 160.79
• Volume: 298.75
• Hydrophobic surface: 319.697
• Hydrophilic surface: 166.273

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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