SIAL-ZINC04792352

MMsINC code: MMs03925467

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C18H25N3O6/c1-12(2)8-14(17(25)20-9-15(22)19-10-16(23)24)21-18(26)27-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=64.7508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -3.50823
• SlogP: 0.9109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356059
• Sterimol/B1: 2.19241
• Sterimol/B2: 2.53375
• Sterimol/B3: 4.4068
• Sterimol/B4: 8.98727
• Sterimol/L: 22.1893

Surface and Volume Properties

• Accessible surface: 699.663
• Positive charged surface: 453.823
• Negative charged surface: 245.84
• Volume: 356.75
• Hydrophobic surface: 412.864
• Hydrophilic surface: 286.799

Pharmacophoric Properties

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