MMsINC Database Search


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MMsINC code: MMs00663228

Type: Neutral
Formula: C₁₅H₁₈Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C15H18Cl3NO2/c1-9-4-3-5-10(2)19(9)15(20)8-21-14-7-12(17)11(16)6-13(14)18/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6905 kcal/mol

Physical Properties
Molecular Weight: 350.673 g/mol	logS: -5.11328	SlogP: 4.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0687798	Sterimol/B1: 2.28919	Sterimol/B2: 3.4579	Sterimol/B3: 4.93699
Sterimol/B4: 6.77192	Sterimol/L: 15.6153

Surface and Volume Properties
Accessible surface: 557.273	Positive charged surface: 268.265	Negative charged surface: 289.008	Volume: 303.125
Hydrophobic surface: 498.471	Hydrophilic surface: 58.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.