ENAMINE-ZINC03273096

MMsINC code: MMs01343746

• Type: Neutral
• Formula: C₂₇H₂₄FN₃O₅
• SMILES: Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)Nc1cc(OC)ccc1)=O
• InChI: InChI=1/C27H24FN3O5/c1-35-21-6-4-5-20(14-21)30-25(32)16-36-27(34)24(31-26(33)17-9-11-19(28)12-10-17)13-18-15-29-23-8-3-2-7-22(18)23/h2-12,14-15,24,29H,13,16H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=132.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.503 g/mol
• logS: -6.40024
• SlogP: 3.83857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281444
• Sterimol/B1: 3.22774
• Sterimol/B2: 3.88678
• Sterimol/B3: 6.08534
• Sterimol/B4: 7.76818
• Sterimol/L: 22.6498

Surface and Volume Properties

• Accessible surface: 788.465
• Positive charged surface: 480.272
• Negative charged surface: 305.273
• Volume: 448.125
• Hydrophobic surface: 645.305
• Hydrophilic surface: 143.16

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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