MMsINC Database Search


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MMsINC code: MMs01317577

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cc(cnc1Cl)C(OCc1ccccc1)=O

InChI:

InChI=1/C13H9Cl2NO2/c14-11-6-10(7-16-12(11)15)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8178 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.05621	SlogP: 4.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0729392	Sterimol/B1: 3.594	Sterimol/B2: 3.61704	Sterimol/B3: 3.62048
Sterimol/B4: 4.93399	Sterimol/L: 15.5943

Surface and Volume Properties
Accessible surface: 495.759	Positive charged surface: 219.392	Negative charged surface: 276.367	Volume: 242.625
Hydrophobic surface: 427.583	Hydrophilic surface: 68.176

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.