MMsINC Database Search


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MMsINC code: MMs03675870

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1cc(ccc1Cl)CNC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C15H12Cl3NO2/c16-11-2-4-12(5-3-11)21-9-15(20)19-8-10-1-6-13(17)14(18)7-10/h1-7H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1388 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.5786	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0473431	Sterimol/B1: 2.94382	Sterimol/B2: 3.77917	Sterimol/B3: 4.5711
Sterimol/B4: 5.32853	Sterimol/L: 19.0032

Surface and Volume Properties
Accessible surface: 580.108	Positive charged surface: 240.106	Negative charged surface: 340.002	Volume: 290.375
Hydrophobic surface: 517.119	Hydrophilic surface: 62.989

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.