NCID-ZINC01576118

MMsINC code: MMs02234735

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C22H26N2O6/c1-14(2)19(21(27)28)24-20(26)18(12-15-8-10-17(25)11-9-15)23-22(29)30-13-16-6-4-3-5-7-16/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=79.4644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -3.97441
• SlogP: 2.72147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689487
• Sterimol/B1: 2.94642
• Sterimol/B2: 3.60021
• Sterimol/B3: 3.94449
• Sterimol/B4: 11.3958
• Sterimol/L: 18.0804

Surface and Volume Properties

• Accessible surface: 728.202
• Positive charged surface: 436.941
• Negative charged surface: 291.262
• Volume: 393.75
• Hydrophobic surface: 492.185
• Hydrophilic surface: 236.017

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