PUBCHEM-ZINC02912036

MMsINC code: MMs02958216

• Type: Ionized
• Formula: C₂₂H₂₃N₂O₅-
• SMILES: O(CC)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C22H24N2O5/c1-4-29-18-11-7-16(8-12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/p-1/b19-13-/t15-/m1/s1

Potential Energy
Epot(MMFF94)=93.4631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.435 g/mol
• logS: -5.47786
• SlogP: 1.41922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784421
• Sterimol/B1: 3.16979
• Sterimol/B2: 3.74326
• Sterimol/B3: 3.83484
• Sterimol/B4: 11.3097
• Sterimol/L: 17.9442

Surface and Volume Properties

• Accessible surface: 723.541
• Positive charged surface: 424.278
• Negative charged surface: 299.264
• Volume: 383.5
• Hydrophobic surface: 533.444
• Hydrophilic surface: 190.097

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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