AURORAFEINCHEMIE-ZINC02118776

MMsINC code: MMs00450720

• Type: Ionized
• Formula: C₂₂H₂₀NO₆-
• SMILES: O1c2c(C(C)=C(CC(=O)NC(Cc3ccccc3)C(=O)[O-])C1=O)c(O)cc(c2)C
• InChI: InChI=1/C22H21NO6/c1-12-8-17(24)20-13(2)15(22(28)29-18(20)9-12)11-19(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-9,16,24H,10-11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t16-/m0/s1

Potential Energy
Epot(MMFF94)=88.8772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.403 g/mol
• logS: -5.36311
• SlogP: 1.26059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826111
• Sterimol/B1: 3.22953
• Sterimol/B2: 4.17386
• Sterimol/B3: 4.72923
• Sterimol/B4: 7.05508
• Sterimol/L: 16.3808

Surface and Volume Properties

• Accessible surface: 645.176
• Positive charged surface: 366.029
• Negative charged surface: 279.147
• Volume: 365.125
• Hydrophobic surface: 458.111
• Hydrophilic surface: 187.065

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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