CHEMBRIDGE-ZINC02983171

MMsINC code: MMs00744952

• Type: Neutral
• Formula: C₂₇H₂₂FN₃O₄
• SMILES: Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C27H22FN3O4/c28-20-12-10-17(11-13-20)14-23(30-25(32)18-6-2-1-3-7-18)26(33)31-24(27(34)35)15-19-16-29-22-9-5-4-8-21(19)22/h1-14,16,24,29H,15H2,(H,30,32)(H,31,33)(H,34,35)/b23-14+/t24-/m0/s1

Potential Energy
Epot(MMFF94)=126.861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.488 g/mol
• logS: -6.45294
• SlogP: 3.88997
• Reactive groups: 0

Topological Properties

• Globularity: 0.163423
• Sterimol/B1: 2.73135
• Sterimol/B2: 3.19806
• Sterimol/B3: 6.08005
• Sterimol/B4: 8.3143
• Sterimol/L: 16.7176

Surface and Volume Properties

• Accessible surface: 675.711
• Positive charged surface: 397.963
• Negative charged surface: 275.145
• Volume: 431.125
• Hydrophobic surface: 534.036
• Hydrophilic surface: 141.675

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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