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MMsINC code: MMs00792475

Type: Tautomer
Formula: C₂₁H₂₀ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-16(12-14)28-2)17(20(25)21(23)26)19(24)13-6-8-15(22)9-7-13/h3-9,12,18,25H,10-11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.667 kcal/mol

Physical Properties
Molecular Weight: 401.846 g/mol	logS: -4.78991	SlogP: 3.6688	Reactive groups: 1

Topological Properties
Globularity: 0.294317	Sterimol/B1: 2.82645	Sterimol/B2: 4.32367	Sterimol/B3: 6.73846
Sterimol/B4: 9.05675	Sterimol/L: 14.781

Surface and Volume Properties
Accessible surface: 652.369	Positive charged surface: 404.861	Negative charged surface: 247.509	Volume: 364.875
Hydrophobic surface: 538.43	Hydrophilic surface: 113.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00792474
CHEMBRIDGE-ZINC04820206