MMsINC Database Search


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MMsINC code: MMs00000811

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)cc2[nH]c(cc12)C(OCC)=O

InChI:

InChI=1/C11H9Cl2NO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3637 kcal/mol

Physical Properties
Molecular Weight: 258.104 g/mol	logS: -4.00522	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.010421	Sterimol/B1: 2.37511	Sterimol/B2: 2.37598	Sterimol/B3: 3.53651
Sterimol/B4: 5.73844	Sterimol/L: 14.6956

Surface and Volume Properties
Accessible surface: 455.783	Positive charged surface: 200.352	Negative charged surface: 250.076	Volume: 218
Hydrophobic surface: 362.886	Hydrophilic surface: 92.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.