PUBCHEM-ZINC03869173

MMsINC code: MMs03078303

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₇
• SMILES: O=C1N=C(NC=2NCC(NC1=2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=107.498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.446 g/mol
• logS: -2.72506
• SlogP: -2.1278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476708
• Sterimol/B1: 2.4121
• Sterimol/B2: 2.50256
• Sterimol/B3: 5.18755
• Sterimol/B4: 7.68102
• Sterimol/L: 20.5262

Surface and Volume Properties

• Accessible surface: 714.28
• Positive charged surface: 467.469
• Negative charged surface: 246.81
• Volume: 404.625
• Hydrophobic surface: 257.926
• Hydrophilic surface: 456.354

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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