PUBCHEM-ZINC03652947

MMsINC code: MMs03034674

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: o1cccc1C(=O)N\C(=C/C(C)C)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C22H23N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-10,12-13,18,23H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b17-10-/t18-/m0/s1

Potential Energy
Epot(MMFF94)=95.6024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -5.17943
• SlogP: 2.84267
• Reactive groups: 0

Topological Properties

• Globularity: 0.340062
• Sterimol/B1: 2.17967
• Sterimol/B2: 3.04721
• Sterimol/B3: 8.12764
• Sterimol/B4: 8.33979
• Sterimol/L: 14.9512

Surface and Volume Properties

• Accessible surface: 666.427
• Positive charged surface: 377.61
• Negative charged surface: 286.307
• Volume: 384.25
• Hydrophobic surface: 430.993
• Hydrophilic surface: 235.434

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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