MMsINC Database Search


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MMsINC code: MMs02123184

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1OCC(=O)N1CCN(CC1)C=O

InChI:

InChI=1/C13H14Cl2N2O3/c14-10-2-1-3-11(15)13(10)20-8-12(19)17-6-4-16(9-18)5-7-17/h1-3,9H,4-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5505 kcal/mol

Physical Properties
Molecular Weight: 317.172 g/mol	logS: -3.08212	SlogP: 1.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0826685	Sterimol/B1: 3.07669	Sterimol/B2: 3.58621	Sterimol/B3: 4.72875
Sterimol/B4: 4.90442	Sterimol/L: 15.6141

Surface and Volume Properties
Accessible surface: 522.692	Positive charged surface: 290.396	Negative charged surface: 232.296	Volume: 271
Hydrophobic surface: 424.328	Hydrophilic surface: 98.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.