MMsINC Database Search


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MMsINC code: MMs02882311

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCOC

InChI:

InChI=1/C12H15Cl2NO3/c1-17-6-2-5-15-12(16)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4305 kcal/mol

Physical Properties
Molecular Weight: 292.162 g/mol	logS: -3.42082	SlogP: 2.5249	Reactive groups: 0

Topological Properties
Globularity: 0.0109287	Sterimol/B1: 2.37613	Sterimol/B2: 2.37689	Sterimol/B3: 3.70628
Sterimol/B4: 5.31914	Sterimol/L: 19.4278

Surface and Volume Properties
Accessible surface: 545.93	Positive charged surface: 322.159	Negative charged surface: 223.77	Volume: 258
Hydrophobic surface: 481.701	Hydrophilic surface: 64.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.