PUBCHEM-ZINC05978845

MMsINC code: MMs03474185

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(CCC)c1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)19-18(20(25)15-7-9-23-10-8-15)21(26)22(27)24(19)11-13-28-2/h4-10,14,18-19H,3,11-13H2,1-2H3/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=83.3089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -3.2248
• SlogP: 2.5638
• Reactive groups: 0

Topological Properties

• Globularity: 0.2026
• Sterimol/B1: 4.14058
• Sterimol/B2: 5.88075
• Sterimol/B3: 6.48956
• Sterimol/B4: 7.20503
• Sterimol/L: 15.1788

Surface and Volume Properties

• Accessible surface: 690.231
• Positive charged surface: 486.587
• Negative charged surface: 203.644
• Volume: 380
• Hydrophobic surface: 550.355
• Hydrophilic surface: 139.876

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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