PUBCHEM-ZINC05424271

MMsINC code: MMs03265872

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₅
• SMILES: O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH]cnc1)CC
• InChI: InChI=1/C18H22N4O5/c1-2-26-16(23)10-20-17(24)15(8-14-9-19-12-21-14)22-18(25)27-11-13-6-4-3-5-7-13/h3-7,9,12,15H,2,8,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=60.0787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.397 g/mol
• logS: -3.10229
• SlogP: 1.19287
• Reactive groups: 1

Topological Properties

• Globularity: 0.0306274
• Sterimol/B1: 3.37433
• Sterimol/B2: 3.457
• Sterimol/B3: 3.48846
• Sterimol/B4: 8.12123
• Sterimol/L: 21.3593

Surface and Volume Properties

• Accessible surface: 669.914
• Positive charged surface: 466.754
• Negative charged surface: 203.161
• Volume: 348.75
• Hydrophobic surface: 471.21
• Hydrophilic surface: 198.704

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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