SIAL-ZINC05273803

MMsINC code: MMs03927238

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₈
• SMILES: OC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C)C
• InChI: InChI=1/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=96.3581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.436 g/mol
• logS: -3.63622
• SlogP: -0.0878
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247232
• Sterimol/B1: 2.11267
• Sterimol/B2: 3.28799
• Sterimol/B3: 5.57795
• Sterimol/B4: 5.82248
• Sterimol/L: 26.4842

Surface and Volume Properties

• Accessible surface: 763.743
• Positive charged surface: 432.64
• Negative charged surface: 331.103
• Volume: 399.125
• Hydrophobic surface: 382.611
• Hydrophilic surface: 381.132

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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