PUBCHEM-ZINC04523441

MMsINC code: MMs03128104

• Type: Neutral
• Formula: C₂₀H₃₇N₇O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(NC(=O)C(N)C)C(=O)N)CCCCN)C)C
• InChI: InChI=1/C20H37N7O7/c1-10(22)17(30)27-13(16(23)29)7-8-15(28)26-14(6-4-5-9-21)19(32)24-11(2)18(31)25-12(3)20(33)34/h10-14H,4-9,21-22H2,1-3H3,(H2,23,29)(H,24,32)(H,25,31)(H,26,28)(H,27,30)(H,33,34)/t10-,11+,12+,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=92.9228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.558 g/mol
• logS: -1.60857
• SlogP: -3.2083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0316854
• Sterimol/B1: 2.55626
• Sterimol/B2: 3.24686
• Sterimol/B3: 4.19183
• Sterimol/B4: 12.6681
• Sterimol/L: 21.9119

Surface and Volume Properties

• Accessible surface: 856.251
• Positive charged surface: 606.186
• Negative charged surface: 250.064
• Volume: 454.125
• Hydrophobic surface: 357.986
• Hydrophilic surface: 498.265

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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