IBS-ZINC04025664

MMsINC code: MMs01874755

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H25N3O6/c1-11(2)15(17(24)25)21-16(23)13(8-9-14(19)22)20-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=50.5249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -2.86924
• SlogP: 1.0387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795867
• Sterimol/B1: 3.32177
• Sterimol/B2: 4.8495
• Sterimol/B3: 5.16839
• Sterimol/B4: 6.93522
• Sterimol/L: 18.2437

Surface and Volume Properties

• Accessible surface: 662.086
• Positive charged surface: 421.836
• Negative charged surface: 240.25
• Volume: 352.75
• Hydrophobic surface: 354.027
• Hydrophilic surface: 308.059

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