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MMsINC code: MMs01635004

Type: Tautomer
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)\C(=C\c1cc(O)c(OC)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H17ClN2O3/c1-29-21-11-6-14(13-20(21)27)12-17(22(28)15-7-9-16(24)10-8-15)23-25-18-4-2-3-5-19(18)26-23/h2-13,27H,1H3,(H,25,26)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.683 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -6.41524	SlogP: 5.354	Reactive groups: 1

Topological Properties
Globularity: 0.125451	Sterimol/B1: 4.12446	Sterimol/B2: 4.22737	Sterimol/B3: 5.45802
Sterimol/B4: 7.10344	Sterimol/L: 17.3945

Surface and Volume Properties
Accessible surface: 655.827	Positive charged surface: 354.356	Negative charged surface: 301.47	Volume: 367.75
Hydrophobic surface: 542.821	Hydrophilic surface: 113.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01635003
ENAMINE-ZINC05696225