NCID-ZINC01616596

MMsINC code: MMs02266057

• Type: Ionized
• Formula: C₂₂H₁₈NO₅-
• SMILES: O=C/1/C(/C[NH+](C\C\1=C\c1ccc(cc1)C(=O)[O-])C)=C/c1ccc(cc1)C(=O)[O-]
• InChI: InChI=1/C22H19NO5/c1-23-12-18(10-14-2-6-16(7-3-14)21(25)26)20(24)19(13-23)11-15-4-8-17(9-5-15)22(27)28/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)/p-1/b18-10-,19-11+

Potential Energy
Epot(MMFF94)=69.1187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.388 g/mol
• logS: -4.97055
• SlogP: -1.022
• Reactive groups: 1

Topological Properties

• Globularity: 0.069457
• Sterimol/B1: 2.13532
• Sterimol/B2: 2.71567
• Sterimol/B3: 4.86687
• Sterimol/B4: 8.86211
• Sterimol/L: 18.9894

Surface and Volume Properties

• Accessible surface: 639.653
• Positive charged surface: 351.201
• Negative charged surface: 288.452
• Volume: 353.625
• Hydrophobic surface: 392.923
• Hydrophilic surface: 246.73

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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