ANALYTICONDISCOVERY-ZINC04236742

MMsINC code: MMs00032607

• Type: Neutral
• Formula: C₂₆H₃₇FN₂O₅
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C26H37FN2O5/c1-25-11-10-22(34-24(33)28-18-7-5-6-17(27)14-18)26(2,16-30)21(25)9-8-20(31)19(25)15-23(32)29-12-3-4-13-29/h5-7,14,19-22,30-31H,3-4,8-13,15-16H2,1-2H3,(H,28,33)/t19-,20-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=202.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.589 g/mol
• logS: -4.18164
• SlogP: 3.9411
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743409
• Sterimol/B1: 2.78917
• Sterimol/B2: 4.4112
• Sterimol/B3: 5.86418
• Sterimol/B4: 6.82564
• Sterimol/L: 20.1615

Surface and Volume Properties

• Accessible surface: 740.721
• Positive charged surface: 523.228
• Negative charged surface: 217.494
• Volume: 445.75
• Hydrophobic surface: 579.573
• Hydrophilic surface: 161.148

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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