MMsINC Database Search


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MMsINC code: MMs00454941

Type: Neutral
Formula: C₁₁H₇Cl₂NO₂

SMILES:

Clc1c2c(nc(Cl)c1C(OC)=O)cccc2

InChI:

InChI=1/C11H7Cl2NO2/c1-16-11(15)8-9(12)6-4-2-3-5-7(6)14-10(8)13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4908 kcal/mol

Physical Properties
Molecular Weight: 256.088 g/mol	logS: -4.13499	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.0249487	Sterimol/B1: 2.44549	Sterimol/B2: 3.72645	Sterimol/B3: 4.06824
Sterimol/B4: 5.35966	Sterimol/L: 13.0953

Surface and Volume Properties
Accessible surface: 423.677	Positive charged surface: 192.34	Negative charged surface: 226.167	Volume: 209.25
Hydrophobic surface: 360.937	Hydrophilic surface: 62.74

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.