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MMsINC code: MMs02311397

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccccc1CCC(O)=O

InChI:

InChI=1/C13H17Cl2NO2/c14-7-9-16(10-8-15)12-4-2-1-3-11(12)5-6-13(17)18/h1-4H,5-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7181 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -2.75564	SlogP: 2.98777	Reactive groups: 1

Topological Properties
Globularity: 0.387878	Sterimol/B1: 2.5395	Sterimol/B2: 4.20569	Sterimol/B3: 5.9881
Sterimol/B4: 9.03159	Sterimol/L: 11.5522

Surface and Volume Properties
Accessible surface: 500.796	Positive charged surface: 239.196	Negative charged surface: 261.6	Volume: 265.25
Hydrophobic surface: 256.255	Hydrophilic surface: 244.541

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

MMs02311398
NCID-ZINC01676165