MMsINC Database Search


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MMsINC code: MMs01365305

Type: Neutral
Formula: C₁₉H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15Cl2NO3/c20-13-6-7-15(16(21)9-13)18(23)11-25-19(24)8-5-12-10-22-17-4-2-1-3-14(12)17/h1-4,6-7,9-10,22H,5,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0777 kcal/mol

Physical Properties
Molecular Weight: 376.239 g/mol	logS: -5.56773	SlogP: 4.83337	Reactive groups: 1

Topological Properties
Globularity: 0.0439601	Sterimol/B1: 2.453	Sterimol/B2: 2.77807	Sterimol/B3: 5.60618
Sterimol/B4: 6.66296	Sterimol/L: 20.5322

Surface and Volume Properties
Accessible surface: 627.317	Positive charged surface: 293.637	Negative charged surface: 328.96	Volume: 330.125
Hydrophobic surface: 512.85	Hydrophilic surface: 114.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.