MMsINC Database Search


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MMsINC code: MMs01450327

Type: Neutral
Formula: C₁₅H₁₀Cl₅NO₂

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COc1cc(Cl)c(Cl)cc1Cl

InChI:

InChI=1/C15H10Cl5NO2/c16-9-2-1-8(10(17)3-9)6-21-15(22)7-23-14-5-12(19)11(18)4-13(14)20/h1-5H,6-7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.301 kcal/mol

Physical Properties
Molecular Weight: 413.515 g/mol	logS: -7.04718	SlogP: 5.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0438792	Sterimol/B1: 2.39396	Sterimol/B2: 5.11252	Sterimol/B3: 5.14982
Sterimol/B4: 5.82805	Sterimol/L: 19.0049

Surface and Volume Properties
Accessible surface: 611.15	Positive charged surface: 193.307	Negative charged surface: 417.842	Volume: 318.25
Hydrophobic surface: 555.886	Hydrophilic surface: 55.264

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.