BACHEM-ZINC04899496

MMsINC code: MMs00484949

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C18H25N3O6/c1-3-12(2)16(17(25)20-9-14(22)19-10-15(23)24)21-18(26)27-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=59.6642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -3.19478
• SlogP: 0.9109
• Reactive groups: 0

Topological Properties

• Globularity: 0.042632
• Sterimol/B1: 2.08015
• Sterimol/B2: 2.54587
• Sterimol/B3: 4.92364
• Sterimol/B4: 8.58491
• Sterimol/L: 22.1944

Surface and Volume Properties

• Accessible surface: 694.798
• Positive charged surface: 442.04
• Negative charged surface: 252.758
• Volume: 353.25
• Hydrophobic surface: 414.775
• Hydrophilic surface: 280.023

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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