MMsINC Database Search


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MMsINC code: MMs02221093

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccccc1C(O)=O

InChI:

InChI=1/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-4-2-1-3-9(10)11(15)16/h1-4H,5-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.217 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -2.81225	SlogP: 2.6688	Reactive groups: 1

Topological Properties
Globularity: 0.655651	Sterimol/B1: 3.34697	Sterimol/B2: 4.57821	Sterimol/B3: 5.39762
Sterimol/B4: 5.93636	Sterimol/L: 9.8681

Surface and Volume Properties
Accessible surface: 445.5	Positive charged surface: 214.575	Negative charged surface: 230.924	Volume: 229.875
Hydrophobic surface: 224.047	Hydrophilic surface: 221.453

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.