MMsINC Database Search


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MMsINC code: MMs01603696

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1ccccc1C(OCc1cc2c(nc1Cl)cccc2)=O

InChI:

InChI=1/C17H11Cl2NO2/c18-14-7-3-2-6-13(14)17(21)22-10-12-9-11-5-1-4-8-15(11)20-16(12)19/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9496 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.90289	SlogP: 5.165	Reactive groups: 0

Topological Properties
Globularity: 0.00314861	Sterimol/B1: 2.37111	Sterimol/B2: 2.378	Sterimol/B3: 2.54575
Sterimol/B4: 8.27918	Sterimol/L: 16.1683

Surface and Volume Properties
Accessible surface: 543.944	Positive charged surface: 223.038	Negative charged surface: 315.37	Volume: 287.875
Hydrophobic surface: 486.421	Hydrophilic surface: 57.523

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.