MMsINC Database Search


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MMsINC code: MMs02672825

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1ccc(NCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C15H16ClNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5127 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -3.78429	SlogP: 4.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0753193	Sterimol/B1: 2.26345	Sterimol/B2: 3.51185	Sterimol/B3: 3.80776
Sterimol/B4: 7.26065	Sterimol/L: 17.3669

Surface and Volume Properties
Accessible surface: 536.04	Positive charged surface: 341.013	Negative charged surface: 195.027	Volume: 266.75
Hydrophobic surface: 499.695	Hydrophilic surface: 36.345

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.