MMsINC Database Search


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MMsINC code: MMs01429067

Type: Neutral
Formula: C₁₉H₁₅Cl₂NO₂

SMILES:

Clc1ccccc1-c1c2cc(Cl)ccc2nc(C)c1C(OCC)=O

InChI:

InChI=1/C19H15Cl2NO2/c1-3-24-19(23)17-11(2)22-16-9-8-12(20)10-14(16)18(17)13-6-4-5-7-15(13)21/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6416 kcal/mol

Physical Properties
Molecular Weight: 360.24 g/mol	logS: -6.89071	SlogP: 5.69372	Reactive groups: 0

Topological Properties
Globularity: 0.140405	Sterimol/B1: 3.27364	Sterimol/B2: 5.06275	Sterimol/B3: 5.08998
Sterimol/B4: 7.21093	Sterimol/L: 14.6147

Surface and Volume Properties
Accessible surface: 563.295	Positive charged surface: 282.78	Negative charged surface: 278.217	Volume: 320.875
Hydrophobic surface: 503.958	Hydrophilic surface: 59.337

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.