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CHEMBLOCK-ZINC04602529

MMsINC code: MMs00561226

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CC(=O)[O-])c2ccc(OCC)cc2)c1C

InChI:

InChI=1/C22H22N2O5/c1-3-28-17-11-9-15(10-12-17)18(13-19(25)26)23-22(27)20-14(2)29-24-21(20)16-7-5-4-6-8-16/h4-12,18H,3,13H2,1-2H3,(H,23,27)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0824 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -5.16963	SlogP: 2.75532	Reactive groups: 0

Topological Properties
Globularity: 0.113224	Sterimol/B1: 2.81156	Sterimol/B2: 4.55233	Sterimol/B3: 5.58287
Sterimol/B4: 9.05787	Sterimol/L: 15.6974

Surface and Volume Properties
Accessible surface: 657.933	Positive charged surface: 358.914	Negative charged surface: 299.02	Volume: 374.875
Hydrophobic surface: 490.051	Hydrophilic surface: 167.882

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

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Parent related molecule:

MMs00561225
CHEMBLOCK-ZINC04602529