IBS-ZINC01806838

MMsINC code: MMs01775997

• Type: Neutral
• Formula: C₂₄H₂₇FN₂O₄
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1cc(OCCC)ccc1
• InChI: InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,20-21H,4,12-14H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=91.2008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.488 g/mol
• logS: -4.53317
• SlogP: 3.2231
• Reactive groups: 0

Topological Properties

• Globularity: 0.16786
• Sterimol/B1: 3.70415
• Sterimol/B2: 4.85015
• Sterimol/B3: 5.56716
• Sterimol/B4: 11.4589
• Sterimol/L: 16.117

Surface and Volume Properties

• Accessible surface: 729.037
• Positive charged surface: 467.247
• Negative charged surface: 261.79
• Volume: 412.5
• Hydrophobic surface: 603.979
• Hydrophilic surface: 125.058

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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