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CHEMBLOCK-ZINC04581236

MMsINC code: MMs00559613

Type: Ionized
Formula: C₂₀H₂₁ClNO₄-

SMILES:

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

InChI:

InChI=1/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.844 g/mol	logS: -4.93768	SlogP: 2.76267	Reactive groups: 0

Topological Properties
Globularity: 0.116329	Sterimol/B1: 2.32286	Sterimol/B2: 5.1396	Sterimol/B3: 6.59268
Sterimol/B4: 8.48003	Sterimol/L: 14.3676

Surface and Volume Properties
Accessible surface: 657.856	Positive charged surface: 349.645	Negative charged surface: 308.211	Volume: 355.625
Hydrophobic surface: 494.234	Hydrophilic surface: 163.622

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:

MMs00559612
CHEMBLOCK-ZINC04581236