MMsINC Database Search


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MMsINC code: MMs00607192

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C17H18ClNO3/c1-3-21-15-10-9-12(11-13(15)18)17(20)19-14-7-5-6-8-16(14)22-4-2/h5-11H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3096 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.84434	SlogP: 4.3897	Reactive groups: 0

Topological Properties
Globularity: 0.0152829	Sterimol/B1: 2.07971	Sterimol/B2: 2.36557	Sterimol/B3: 3.52392
Sterimol/B4: 8.90224	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 595.481	Positive charged surface: 353.543	Negative charged surface: 241.938	Volume: 302
Hydrophobic surface: 508.739	Hydrophilic surface: 86.742

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.