MMsINC Database Search


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MMsINC code: MMs01328744

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C22H20ClNO3/c1-26-20-12-6-3-8-16(20)14-24-22(25)18-10-4-7-13-21(18)27-15-17-9-2-5-11-19(17)23/h2-13H,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4468 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -5.90186	SlogP: 5.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0838114	Sterimol/B1: 2.39252	Sterimol/B2: 5.06219	Sterimol/B3: 6.9222
Sterimol/B4: 7.25642	Sterimol/L: 18.232

Surface and Volume Properties
Accessible surface: 665.503	Positive charged surface: 382.394	Negative charged surface: 283.109	Volume: 362.125
Hydrophobic surface: 628.108	Hydrophilic surface: 37.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.