ANALYTICONDISCOVERY-ZINC03838782

MMsINC code: MMs00026175

• Type: Neutral
• Formula: C₂₄H₂₆F₂N₄O₆
• SMILES: Fc1cc(F)ccc1NC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C24H26F2N4O6/c1-36-15-5-2-12(3-6-15)8-19(22(27)33)28-23(34)13-9-18(21(32)20(31)10-13)30-24(35)29-17-7-4-14(25)11-16(17)26/h2-7,9,11,18-21,31-32H,8,10H2,1H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=98.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.49 g/mol
• logS: -4.49012
• SlogP: 0.72817
• Reactive groups: 0

Topological Properties

• Globularity: 0.116334
• Sterimol/B1: 2.15069
• Sterimol/B2: 4.07732
• Sterimol/B3: 7.90136
• Sterimol/B4: 8.37178
• Sterimol/L: 20.7966

Surface and Volume Properties

• Accessible surface: 784.615
• Positive charged surface: 479.795
• Negative charged surface: 304.82
• Volume: 438.5
• Hydrophobic surface: 503.246
• Hydrophilic surface: 281.369

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0