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CHEMBLOCK-ZINC03626814

MMsINC code: MMs00538929

Type: Ionized
Formula: C₂₁H₂₃ClNO₆-

SMILES:

Clc1c(cc(OCC(=O)NC(CC(=O)[O-])c2cc(OC)c(OC)cc2)cc1C)C

InChI:

InChI=1/C21H24ClNO6/c1-12-7-15(8-13(2)21(12)22)29-11-19(24)23-16(10-20(25)26)14-5-6-17(27-3)18(9-14)28-4/h5-9,16H,10-11H2,1-4H3,(H,23,24)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2588 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.869 g/mol	logS: -4.66993	SlogP: 2.44584	Reactive groups: 0

Topological Properties
Globularity: 0.110825	Sterimol/B1: 2.37366	Sterimol/B2: 3.69194	Sterimol/B3: 5.67439
Sterimol/B4: 10.446	Sterimol/L: 17.7842

Surface and Volume Properties
Accessible surface: 715.594	Positive charged surface: 456.071	Negative charged surface: 259.523	Volume: 390.25
Hydrophobic surface: 576.876	Hydrophilic surface: 138.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00538928
CHEMBLOCK-ZINC03626814