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MMsINC code: MMs02783746

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)=90.6669 kcal/mol

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

Topological Properties
Globularity: 0.0277735	Sterimol/B1: 2.24136	Sterimol/B2: 4.36354	Sterimol/B3: 4.74319
Sterimol/B4: 5.33321	Sterimol/L: 21.8004

Surface and Volume Properties
Accessible surface: 668.225	Positive charged surface: 341.843	Negative charged surface: 326.382	Volume: 351.5
Hydrophobic surface: 519.836	Hydrophilic surface: 148.389

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

search links for this molecule:

Parent related molecule:

MMs02783745
PUBCHEM-ZINC01177354