MMsINC Database Search


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MMsINC code: MMs02216852

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCC

InChI:

InChI=1/C10H11Cl2NO2/c1-2-13-10(14)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6952 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -3.40362	SlogP: 2.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0135262	Sterimol/B1: 2.37575	Sterimol/B2: 2.37771	Sterimol/B3: 3.43588
Sterimol/B4: 5.58933	Sterimol/L: 15.9468

Surface and Volume Properties
Accessible surface: 462.311	Positive charged surface: 227.779	Negative charged surface: 234.532	Volume: 215
Hydrophobic surface: 382.002	Hydrophilic surface: 80.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.