PUBCHEM-ZINC06096503

MMsINC code: MMs03542602

• Type: Ionized
• Formula: C₂₁H₂₂N₂O₅-2
• SMILES: O=C(NCCC(=O)[O-])C(NC(Cc1ccccc1)C(=O)[O-])Cc1ccccc1
• InChI: InChI=1/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/p-2/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=86.2545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.416 g/mol
• logS: -3.58329
• SlogP: -1.19536
• Reactive groups: 0

Topological Properties

• Globularity: 0.195047
• Sterimol/B1: 2.75919
• Sterimol/B2: 3.80011
• Sterimol/B3: 5.6634
• Sterimol/B4: 7.78046
• Sterimol/L: 15.8805

Surface and Volume Properties

• Accessible surface: 604.438
• Positive charged surface: 331.524
• Negative charged surface: 272.914
• Volume: 366.25
• Hydrophobic surface: 411.366
• Hydrophilic surface: 193.072

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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