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MMsINC code: MMs00785112

Type: Ionized
Formula: C₂₀H₁₉ClNO₄-

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccc(OCC(C)C)cc1)/C(=O)[O-]

InChI:

InChI=1/C20H20ClNO4/c1-13(2)12-26-17-9-5-15(6-10-17)19(23)22-18(20(24)25)11-14-3-7-16(21)8-4-14/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,25)/p-1/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0544 kcal/mol

Physical Properties
Molecular Weight: 372.828 g/mol	logS: -5.64199	SlogP: 2.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0516332	Sterimol/B1: 3.29349	Sterimol/B2: 4.28954	Sterimol/B3: 4.77674
Sterimol/B4: 7.78968	Sterimol/L: 16.4872

Surface and Volume Properties
Accessible surface: 661.982	Positive charged surface: 342.711	Negative charged surface: 319.271	Volume: 350.125
Hydrophobic surface: 506.717	Hydrophilic surface: 155.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00785111
CHEMBRIDGE-ZINC04755627