PUBCHEM-ZINC06596412

MMsINC code: MMs03814468

• Type: Ionized
• Formula: C₂₀H₃₄N₃O₆-
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)N(CC(=O)[O-])C
• InChI: InChI=1/C20H35N3O6/c1-7-13(2)16(21-19(28)29-20(3,4)5)18(27)23-10-8-14(9-11-23)17(26)22(6)12-15(24)25/h13-14,16H,7-12H2,1-6H3,(H,21,28)(H,24,25)/p-1/t13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=47.958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.507 g/mol
• logS: -2.76584
• SlogP: 0.3727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924471
• Sterimol/B1: 2.33036
• Sterimol/B2: 3.28323
• Sterimol/B3: 5.51015
• Sterimol/B4: 8.85352
• Sterimol/L: 20.0514

Surface and Volume Properties

• Accessible surface: 716.756
• Positive charged surface: 495.327
• Negative charged surface: 221.429
• Volume: 410
• Hydrophobic surface: 469.118
• Hydrophilic surface: 247.638

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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