NCID-ZINC01669568

MMsINC code: MMs02305631

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₈
• SMILES: Oc1cc(NC(=O)N2CCN(CC2)C(=O)Nc2cc(O)c(cc2)C(O)=O)ccc1C(O)=O
• InChI: InChI=1/C20H20N4O8/c25-15-9-11(1-3-13(15)17(27)28)21-19(31)23-5-7-24(8-6-23)20(32)22-12-2-4-14(18(29)30)16(26)10-12/h1-4,9-10,25-26H,5-8H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)

Potential Energy
Epot(MMFF94)=104.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.4 g/mol
• logS: -2.4176
• SlogP: 1.8758
• Reactive groups: 0

Topological Properties

• Globularity: 0.014181
• Sterimol/B1: 2.74993
• Sterimol/B2: 3.42877
• Sterimol/B3: 3.97381
• Sterimol/B4: 5.33076
• Sterimol/L: 23.7282

Surface and Volume Properties

• Accessible surface: 688.034
• Positive charged surface: 456.491
• Negative charged surface: 231.543
• Volume: 375.25
• Hydrophobic surface: 352.942
• Hydrophilic surface: 335.092

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0