MMsINC Database Search


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MMsINC code: MMs02394345

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C13H15Cl2NO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6692 kcal/mol

Physical Properties
Molecular Weight: 288.174 g/mol	logS: -3.31807	SlogP: 3.0684	Reactive groups: 1

Topological Properties
Globularity: 0.131524	Sterimol/B1: 2.92864	Sterimol/B2: 4.26939	Sterimol/B3: 5.1148
Sterimol/B4: 5.87917	Sterimol/L: 13.1675

Surface and Volume Properties
Accessible surface: 500.863	Positive charged surface: 249.831	Negative charged surface: 251.031	Volume: 260.125
Hydrophobic surface: 267.017	Hydrophilic surface: 233.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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.