MMsINC Database Search


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MMsINC code: MMs00636391

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H20ClNO3/c1-26-20-13-18(22(25)24-14-16-8-4-2-5-9-16)12-19(23)21(20)27-15-17-10-6-3-7-11-17/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)=91.1274 kcal/mol

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

Topological Properties
Globularity: 0.0281018	Sterimol/B1: 2.08852	Sterimol/B2: 3.51947	Sterimol/B3: 3.76284
Sterimol/B4: 9.133	Sterimol/L: 19.6262

Surface and Volume Properties
Accessible surface: 671.714	Positive charged surface: 385.452	Negative charged surface: 286.262	Volume: 362.625
Hydrophobic surface: 611.295	Hydrophilic surface: 60.419

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.