CHEMBLOCK-ZINC04580732

MMsINC code: MMs00559242

• Type: Ionized
• Formula: C₂₀H₂₁N₂O₇-
• SMILES: O(CC)c1ccc(cc1OC)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(=O)[O-]
• InChI: InChI=1/C20H22N2O7/c1-4-29-17-8-7-13(10-18(17)28-3)15(11-19(23)24)21-20(25)14-6-5-12(2)16(9-14)22(26)27/h5-10,15H,4,11H2,1-3H3,(H,21,25)(H,23,24)/p-1/t15-/m0/s1

Potential Energy
Epot(MMFF94)=79.3976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.395 g/mol
• logS: -4.81579
• SlogP: 2.01712
• Reactive groups: 0

Topological Properties

• Globularity: 0.124767
• Sterimol/B1: 2.55648
• Sterimol/B2: 3.2181
• Sterimol/B3: 6.2456
• Sterimol/B4: 8.89924
• Sterimol/L: 17.9073

Surface and Volume Properties

• Accessible surface: 677.271
• Positive charged surface: 384.189
• Negative charged surface: 293.082
• Volume: 367.875
• Hydrophobic surface: 448.954
• Hydrophilic surface: 228.317

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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