CHEMBRIDGE-ZINC02843735

MMsINC code: MMs00725065

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1NCc1ccccc1)C(O)=O
• InChI: InChI=1/C22H24N2O5/c25-20(16-8-4-5-9-17(16)22(28)29)24-19-12-15(21(26)27)10-11-18(19)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,16-17,23H,4-5,8-9,13H2,(H,24,25)(H,26,27)(H,28,29)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=83.7547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.21235
• SlogP: 4.0928
• Reactive groups: 0

Topological Properties

• Globularity: 0.133583
• Sterimol/B1: 2.52339
• Sterimol/B2: 4.34778
• Sterimol/B3: 4.66676
• Sterimol/B4: 12.5072
• Sterimol/L: 14.1663

Surface and Volume Properties

• Accessible surface: 679.098
• Positive charged surface: 425.721
• Negative charged surface: 253.377
• Volume: 373.5
• Hydrophobic surface: 475.142
• Hydrophilic surface: 203.956

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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