MMsINC Database Search


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MMsINC code: MMs00144646

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(OC)c(Cl)cc1OC

InChI:

InChI=1/C15H12Cl3NO3/c1-21-13-7-12(14(22-2)6-11(13)18)19-15(20)9-4-3-8(16)5-10(9)17/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9808 kcal/mol

Physical Properties
Molecular Weight: 360.624 g/mol	logS: -5.6585	SlogP: 4.9163	Reactive groups: 0

Topological Properties
Globularity: 0.0247214	Sterimol/B1: 2.38635	Sterimol/B2: 2.46535	Sterimol/B3: 3.56782
Sterimol/B4: 9.69023	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 560.453	Positive charged surface: 280.548	Negative charged surface: 279.905	Volume: 295.25
Hydrophobic surface: 527.115	Hydrophilic surface: 33.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.