PUBCHEM-ZINC01654377

MMsINC code: MMs02817930

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅
• SMILES: O=C1N(CCC1c1cc([nH]c1/C(/O)=C\C(=O)C)C(OCC)=O)c1ccccc1
• InChI: InChI=1/C21H22N2O5/c1-3-28-21(27)17-12-16(19(22-17)18(25)11-13(2)24)15-9-10-23(20(15)26)14-7-5-4-6-8-14/h4-8,11-12,15,22,25H,3,9-10H2,1-2H3/b18-11-/t15-/m0/s1

Potential Energy
Epot(MMFF94)=74.0066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.416 g/mol
• logS: -3.48569
• SlogP: 3.1998
• Reactive groups: 1

Topological Properties

• Globularity: 0.101049
• Sterimol/B1: 2.473
• Sterimol/B2: 4.45484
• Sterimol/B3: 4.89257
• Sterimol/B4: 11.1205
• Sterimol/L: 16.997

Surface and Volume Properties

• Accessible surface: 672.797
• Positive charged surface: 415.744
• Negative charged surface: 257.053
• Volume: 361.5
• Hydrophobic surface: 508.044
• Hydrophilic surface: 164.753

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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