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MMsINC code: MMs03216289

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C12H15Cl2NO2/c1-9-2-3-10(8-11(9)12(16)17)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7847 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -3.28617	SlogP: 2.97722	Reactive groups: 1

Topological Properties
Globularity: 0.0886511	Sterimol/B1: 2.91353	Sterimol/B2: 3.40813	Sterimol/B3: 3.76329
Sterimol/B4: 7.19667	Sterimol/L: 12.2521

Surface and Volume Properties
Accessible surface: 482.173	Positive charged surface: 244.585	Negative charged surface: 237.588	Volume: 247.5
Hydrophobic surface: 243.695	Hydrophilic surface: 238.478

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

MMs03216290
PUBCHEM-ZINC05160725