CHEMBLOCK-ZINC04632223

MMsINC code: MMs00567307

• Type: Neutral
• Formula: C₂₁H₂₁FN₂O₅
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCNCCO)C(=O)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,17-18,23,25-26H,8-11H2/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=82.4444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.406 g/mol
• logS: -3.25837
• SlogP: 1.1602
• Reactive groups: 0

Topological Properties

• Globularity: 0.128398
• Sterimol/B1: 3.16627
• Sterimol/B2: 3.78025
• Sterimol/B3: 5.36127
• Sterimol/B4: 8.4357
• Sterimol/L: 18.2052

Surface and Volume Properties

• Accessible surface: 668.853
• Positive charged surface: 393.677
• Negative charged surface: 275.175
• Volume: 363.125
• Hydrophobic surface: 453.036
• Hydrophilic surface: 215.817

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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