MMsINC Database Search


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MMsINC code: MMs00631750

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1COC(=O)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4494 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.74455	SlogP: 5.165	Reactive groups: 0

Topological Properties
Globularity: 0.0611429	Sterimol/B1: 3.39717	Sterimol/B2: 4.74227	Sterimol/B3: 4.7482
Sterimol/B4: 6.3591	Sterimol/L: 15.3851

Surface and Volume Properties
Accessible surface: 551.336	Positive charged surface: 231.633	Negative charged surface: 314.168	Volume: 287.625
Hydrophobic surface: 489.972	Hydrophilic surface: 61.364

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.