MMsINC Database Search


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MMsINC code: MMs00082117

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂

SMILES:

Clc1c2c(ncc1C(OCC)=O)c(cc(Cl)c2)C

InChI:

InChI=1/C13H11Cl2NO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(14)5-9(12)11(10)15/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.365 kcal/mol

Physical Properties
Molecular Weight: 284.142 g/mol	logS: -4.31141	SlogP: 4.02672	Reactive groups: 0

Topological Properties
Globularity: 0.0123301	Sterimol/B1: 2.37542	Sterimol/B2: 2.51381	Sterimol/B3: 3.46118
Sterimol/B4: 6.01676	Sterimol/L: 15.2495

Surface and Volume Properties
Accessible surface: 488.396	Positive charged surface: 261.867	Negative charged surface: 220.832	Volume: 244.5
Hydrophobic surface: 422.018	Hydrophilic surface: 66.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.