IBS-ZINC01738088

MMsINC code: MMs01771952

• Type: Ionized
• Formula: C₂₁H₁₇N₂O₇-
• SMILES: O=C1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(N(CCCC(=O)[O-])C1=O)c1ccccc1
• InChI: InChI=1/C21H18N2O7/c24-16(25)7-4-12-22-18(13-5-2-1-3-6-13)17(20(27)21(22)28)19(26)14-8-10-15(11-9-14)23(29)30/h1-3,5-6,8-11,17-18H,4,7,12H2,(H,24,25)/p-1/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=76.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.374 g/mol
• logS: -4.89115
• SlogP: 1.1719
• Reactive groups: 0

Topological Properties

• Globularity: 0.103392
• Sterimol/B1: 2.50501
• Sterimol/B2: 3.44627
• Sterimol/B3: 4.48759
• Sterimol/B4: 8.89007
• Sterimol/L: 19.142

Surface and Volume Properties

• Accessible surface: 645.012
• Positive charged surface: 290.699
• Negative charged surface: 354.312
• Volume: 361
• Hydrophobic surface: 366.395
• Hydrophilic surface: 278.617

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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