IFLAB-ZINC04482954

MMsINC code: MMs02053635

• Type: Ionized
• Formula: C₂₂H₁₉NO₅-2
• SMILES: O1c2c(cc(cc2)C)/C(=N\C(CCC(=O)[O-])C(=O)[O-])/C=C1c1ccc(cc1)C
• InChI: InChI=1/C22H21NO5/c1-13-3-6-15(7-4-13)20-12-18(16-11-14(2)5-9-19(16)28-20)23-17(22(26)27)8-10-21(24)25/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)/p-2/b23-18+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=106.595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.396 g/mol
• logS: -6.18737
• SlogP: 1.17464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796752
• Sterimol/B1: 4.4647
• Sterimol/B2: 5.08454
• Sterimol/B3: 5.30915
• Sterimol/B4: 7.51452
• Sterimol/L: 16.3107

Surface and Volume Properties

• Accessible surface: 652.836
• Positive charged surface: 348.834
• Negative charged surface: 304.002
• Volume: 358.375
• Hydrophobic surface: 480.243
• Hydrophilic surface: 172.593

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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