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MMsINC code: MMs00785111

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

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)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.143 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -5.38154	SlogP: 4.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0543876	Sterimol/B1: 3.24197	Sterimol/B2: 4.06896	Sterimol/B3: 5.3152
Sterimol/B4: 7.78504	Sterimol/L: 16.7369

Surface and Volume Properties
Accessible surface: 646.831	Positive charged surface: 346.476	Negative charged surface: 300.356	Volume: 347.125
Hydrophobic surface: 486.152	Hydrophilic surface: 160.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00785112
CHEMBRIDGE-ZINC04755627