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CHEMBLOCK-ZINC04387289

MMsINC code: MMs00549849

Type: Ionized
Formula: C₂₀H₂₀N₃O₆-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H21N3O6/c1-12(2)11-17(20(26)27)22-19(25)15-5-3-4-6-16(15)21-18(24)13-7-9-14(10-8-13)23(28)29/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2159 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.395 g/mol	logS: -6.10694	SlogP: 1.7415	Reactive groups: 0

Topological Properties
Globularity: 0.141706	Sterimol/B1: 2.42594	Sterimol/B2: 3.83132	Sterimol/B3: 5.74986
Sterimol/B4: 10.4854	Sterimol/L: 14.5222

Surface and Volume Properties
Accessible surface: 655.769	Positive charged surface: 327.214	Negative charged surface: 328.555	Volume: 363.5
Hydrophobic surface: 411.092	Hydrophilic surface: 244.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00549848
CHEMBLOCK-ZINC04387289