PUBCHEM-ZINC00627656

MMsINC code: MMs02715644

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₅
• SMILES: O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(O)=O)cc1
• InChI: InChI=1/C22H22N2O5/c1-29-15-12-10-14(11-13-15)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=104.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.427 g/mol
• logS: -3.53464
• SlogP: 3.553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873224
• Sterimol/B1: 2.18729
• Sterimol/B2: 4.06071
• Sterimol/B3: 5.24312
• Sterimol/B4: 10.7622
• Sterimol/L: 15.9344

Surface and Volume Properties

• Accessible surface: 663.118
• Positive charged surface: 431.509
• Negative charged surface: 231.609
• Volume: 367.25
• Hydrophobic surface: 504.881
• Hydrophilic surface: 158.237

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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