PUBCHEM-ZINC03873146

MMsINC code: MMs03081748

• Type: Ionized
• Formula: C₂₁H₃₀N₃O₅-
• SMILES: O=C([O-])C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])CCCC[NH3+]
• InChI: InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/p-1/t16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=60.4019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.487 g/mol
• logS: -2.79244
• SlogP: -2.15103
• Reactive groups: 0

Topological Properties

• Globularity: 0.119794
• Sterimol/B1: 3.46144
• Sterimol/B2: 4.71214
• Sterimol/B3: 5.95306
• Sterimol/B4: 6.4885
• Sterimol/L: 17.772

Surface and Volume Properties

• Accessible surface: 672.827
• Positive charged surface: 438.154
• Negative charged surface: 234.673
• Volume: 393.625
• Hydrophobic surface: 471.199
• Hydrophilic surface: 201.628

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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