NCID-ZINC04896820

MMsINC code: MMs02413858

• Type: Neutral
• Formula: C₃₂H₃₇FN₂O₅
• SMILES: Fc1ccc(-n2ncc3CC4(C5C(C6CC(C)C(O)(C(=O)COC(=O)C)C6(CC5O)C)C=C(C4=Cc23)C)C)cc1
• InChI: InChI=1/C32H37FN2O5/c1-17-10-23-25-11-18(2)32(39,28(38)16-40-19(3)36)31(25,5)14-27(37)29(23)30(4)13-20-15-34-35(26(20)12-24(17)30)22-8-6-21(33)7-9-22/h6-10,12,15,18,23,25,27,29,37,39H,11,13-14,16H2,1-5H3/t18-,23+,25+,27+,29-,30+,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=245.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.655 g/mol
• logS: -5.55009
• SlogP: 4.43967
• Reactive groups: 1

Topological Properties

• Globularity: 0.0499056
• Sterimol/B1: 2.49833
• Sterimol/B2: 2.55908
• Sterimol/B3: 5.11169
• Sterimol/B4: 9.34938
• Sterimol/L: 23.0027

Surface and Volume Properties

• Accessible surface: 787.793
• Positive charged surface: 488.26
• Negative charged surface: 299.533
• Volume: 511.875
• Hydrophobic surface: 614.619
• Hydrophilic surface: 173.174

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0