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CHEMBLOCK-ZINC04694318

MMsINC code: MMs00570175

Type: Ionized
Formula: C₂₁H₂₁ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1

InChI:

InChI=1/C21H22ClNO4/c22-16-9-5-15(6-10-16)21(26)23-19(13-20(24)25)14-7-11-18(12-8-14)27-17-3-1-2-4-17/h5-12,17,19H,1-4,13H2,(H,23,26)(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.286 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.855 g/mol	logS: -5.17771	SlogP: 3.368	Reactive groups: 0

Topological Properties
Globularity: 0.0796386	Sterimol/B1: 2.71082	Sterimol/B2: 4.87108	Sterimol/B3: 6.19794
Sterimol/B4: 6.96575	Sterimol/L: 17.6072

Surface and Volume Properties
Accessible surface: 662.908	Positive charged surface: 358.217	Negative charged surface: 304.691	Volume: 361.625
Hydrophobic surface: 540.756	Hydrophilic surface: 122.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00570174
CHEMBLOCK-ZINC04694318