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MMsINC code: MMs02851047

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

ClCCN(CCCl)c1c(C)c(ccc1C)C(O)=O

InChI:

InChI=1/C13H17Cl2NO2/c1-9-3-4-11(13(17)18)10(2)12(9)16(7-5-14)8-6-15/h3-4H,5-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.338 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -3.13319	SlogP: 3.28564	Reactive groups: 1

Topological Properties
Globularity: 0.263281	Sterimol/B1: 2.38573	Sterimol/B2: 5.25429	Sterimol/B3: 5.30314
Sterimol/B4: 6.40496	Sterimol/L: 13.1884

Surface and Volume Properties
Accessible surface: 486.709	Positive charged surface: 239.878	Negative charged surface: 246.831	Volume: 261.125
Hydrophobic surface: 253.642	Hydrophilic surface: 233.067

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

MMs02851048
PUBCHEM-ZINC02014337