ENAMINE-ZINC06642893

MMsINC code: MMs01689089

• Type: Neutral
• Formula: C₁₉H₂₄FNO₃
• SMILES: Fc1cc(ccc1)\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C19H24FNO3/c1-13-5-3-8-17(14(13)2)21-18(22)12-24-19(23)10-9-15-6-4-7-16(20)11-15/h4,6-7,9-11,13-14,17H,3,5,8,12H2,1-2H3,(H,21,22)/b10-9+/t13-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=61.5923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.403 g/mol
• logS: -4.92811
• SlogP: 3.323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453003
• Sterimol/B1: 2.25637
• Sterimol/B2: 3.81316
• Sterimol/B3: 4.47085
• Sterimol/B4: 5.5022
• Sterimol/L: 19.8688

Surface and Volume Properties

• Accessible surface: 611.614
• Positive charged surface: 368.411
• Negative charged surface: 243.203
• Volume: 327.75
• Hydrophobic surface: 498.402
• Hydrophilic surface: 113.212

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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