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MMsINC code: MMs02284671

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₃

SMILES:

ClCCN(OCCCl)c1ccc(cc1)CCCC(O)=O

InChI:

InChI=1/C14H19Cl2NO3/c15-8-10-17(20-11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7904 kcal/mol

Physical Properties
Molecular Weight: 320.216 g/mol	logS: -3.28848	SlogP: 3.30947	Reactive groups: 1

Topological Properties
Globularity: 0.061968	Sterimol/B1: 3.22706	Sterimol/B2: 3.93025	Sterimol/B3: 4.34036
Sterimol/B4: 7.70615	Sterimol/L: 16.2321

Surface and Volume Properties
Accessible surface: 575.272	Positive charged surface: 323.628	Negative charged surface: 251.644	Volume: 292.625
Hydrophobic surface: 331.217	Hydrophilic surface: 244.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02284672
NCID-ZINC01643119