NCID-ZINC01653630

MMsINC code: MMs02292613

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₅
• SMILES: O=C1N(CCC1c1cc([nH]c1/C(/O)=C/C(=O)C)C(O)=O)Cc1ccccc1
• InChI: InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,24H,7-8,11H2,1H3,(H,26,27)/b17-9-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=54.6527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.389 g/mol
• logS: -2.69019
• SlogP: 2.9833
• Reactive groups: 1

Topological Properties

• Globularity: 0.0840506
• Sterimol/B1: 3.13664
• Sterimol/B2: 3.5879
• Sterimol/B3: 4.11488
• Sterimol/B4: 8.34858
• Sterimol/L: 16.8463

Surface and Volume Properties

• Accessible surface: 624.276
• Positive charged surface: 387.192
• Negative charged surface: 237.084
• Volume: 344.25
• Hydrophobic surface: 403.318
• Hydrophilic surface: 220.958

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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