PUBCHEM-ZINC03166581

MMsINC code: MMs03004262

• Type: Neutral
• Formula: C₂₅H₂₃N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)NNC(=C)c1ccc(cc1)C
• InChI: InChI=1/C25H23N5O7/c1-15-3-7-18(8-4-15)16(2)27-28-25(33)23(11-17-5-9-22(31)10-6-17)26-24(32)19-12-20(29(34)35)14-21(13-19)30(36)37/h3-10,12-14,23,27,31H,2,11H2,1H3,(H,26,32)(H,28,33)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=173.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.487 g/mol
• logS: -7.25235
• SlogP: 3.14979
• Reactive groups: 1

Topological Properties

• Globularity: 0.0254639
• Sterimol/B1: 3.38968
• Sterimol/B2: 3.91774
• Sterimol/B3: 5.68174
• Sterimol/B4: 8.21989
• Sterimol/L: 21.8487

Surface and Volume Properties

• Accessible surface: 788.1
• Positive charged surface: 353.31
• Negative charged surface: 434.79
• Volume: 443.75
• Hydrophobic surface: 469.926
• Hydrophilic surface: 318.174

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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