MMsINC Database Search


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MMsINC code: MMs00512524

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccccc1-n1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C22H18ClNO3/c1-3-27-22(26)20-13(2)24(18-11-7-6-10-17(18)23)21-15-9-5-4-8-14(15)19(25)12-16(20)21/h4-12,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.225 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.6652	SlogP: 5.62782	Reactive groups: 0

Topological Properties
Globularity: 0.0929482	Sterimol/B1: 2.64568	Sterimol/B2: 5.222	Sterimol/B3: 5.98006
Sterimol/B4: 6.68921	Sterimol/L: 15.0924

Surface and Volume Properties
Accessible surface: 618.548	Positive charged surface: 332.243	Negative charged surface: 271.983	Volume: 353.75
Hydrophobic surface: 516.866	Hydrophilic surface: 101.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.