PUBCHEM-ZINC05821180

MMsINC code: MMs03400212

• Type: Ionized
• Formula: C₂₂H₃₃N₂O₄-
• SMILES: O=C(NC(CCC(=O)[O-])C(=O)N(CCCC)CCCC)c1cc(C)c(cc1)C
• InChI: InChI=1/C22H34N2O4/c1-5-7-13-24(14-8-6-2)22(28)19(11-12-20(25)26)23-21(27)18-10-9-16(3)17(4)15-18/h9-10,15,19H,5-8,11-14H2,1-4H3,(H,23,27)(H,25,26)/p-1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=48.1135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.516 g/mol
• logS: -4.97381
• SlogP: 2.36074
• Reactive groups: 0

Topological Properties

• Globularity: 0.210027
• Sterimol/B1: 2.19482
• Sterimol/B2: 3.21428
• Sterimol/B3: 8.53526
• Sterimol/B4: 10.5754
• Sterimol/L: 17.677

Surface and Volume Properties

• Accessible surface: 741.107
• Positive charged surface: 477.176
• Negative charged surface: 263.931
• Volume: 408.375
• Hydrophobic surface: 555.007
• Hydrophilic surface: 186.1

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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