ANALYTICONDISCOVERY-ZINC04222799

MMsINC code: MMs00031300

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)CC(C)(C)C)C1
• InChI: InChI=1/C19H26N2O5/c1-19(2,3)9-15(22)21-13-10-24-17-14(11-25-16(13)17)26-18(23)20-12-7-5-4-6-8-12/h4-8,13-14,16-17H,9-11H2,1-3H3,(H,20,23)(H,21,22)/t13-,14+,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=105.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -4.17411
• SlogP: 2.3223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309033
• Sterimol/B1: 2.51576
• Sterimol/B2: 3.76306
• Sterimol/B3: 3.84314
• Sterimol/B4: 4.70092
• Sterimol/L: 21.8331

Surface and Volume Properties

• Accessible surface: 656.963
• Positive charged surface: 465.29
• Negative charged surface: 191.673
• Volume: 347.5
• Hydrophobic surface: 498.915
• Hydrophilic surface: 158.048

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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