PUBCHEM-ZINC03613783

MMsINC code: MMs03022475

• Type: Ionized
• Formula: C₂₄H₂₀N₄O₆-2
• SMILES: O=C(Nc1ccc(cc1)-c1nc(ncc1)-c1ccc(NC(=O)CCC(=O)[O-])cc1)CCC(=O)[O-]
• InChI: InChI=1/C24H22N4O6/c29-20(9-11-22(31)32)26-17-5-1-15(2-6-17)19-13-14-25-24(28-19)16-3-7-18(8-4-16)27-21(30)10-12-23(33)34/h1-8,13-14H,9-12H2,(H,26,29)(H,27,30)(H,31,32)(H,33,34)/p-2

Potential Energy
Epot(MMFF94)=57.0147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.446 g/mol
• logS: -5.81302
• SlogP: 0.7478
• Reactive groups: 0

Topological Properties

• Globularity: 0.00719136
• Sterimol/B1: 2.3207
• Sterimol/B2: 3.3309
• Sterimol/B3: 6.42826
• Sterimol/B4: 6.79994
• Sterimol/L: 25.7752

Surface and Volume Properties

• Accessible surface: 774.829
• Positive charged surface: 425.966
• Negative charged surface: 340.07
• Volume: 417.125
• Hydrophobic surface: 462.481
• Hydrophilic surface: 312.348

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0