MMsINC Database Search


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MMsINC code: MMs00454816

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1c(-c2ccccc2)c(Cl)nc(C)c1C(OCC)=O

InChI:

InChI=1/C15H13Cl2NO2/c1-3-20-15(19)11-9(2)18-14(17)12(13(11)16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4485 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.35529	SlogP: 4.54052	Reactive groups: 0

Topological Properties
Globularity: 0.0921918	Sterimol/B1: 2.20512	Sterimol/B2: 2.74314	Sterimol/B3: 4.62838
Sterimol/B4: 7.22805	Sterimol/L: 14.9023

Surface and Volume Properties
Accessible surface: 526.343	Positive charged surface: 268.478	Negative charged surface: 256.661	Volume: 274
Hydrophobic surface: 454.657	Hydrophilic surface: 71.686

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.