MMsINC Database Search


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MMsINC code: MMs00192669

Type: Neutral
Formula: C₂₁H₁₅Cl₂NO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C21H15Cl2NO3/c22-15-6-9-17(10-7-15)27-13-20(25)24-19-11-8-16(23)12-18(19)21(26)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.798 kcal/mol

Physical Properties
Molecular Weight: 400.261 g/mol	logS: -6.97308	SlogP: 5.2419	Reactive groups: 0

Topological Properties
Globularity: 0.0874971	Sterimol/B1: 2.81955	Sterimol/B2: 2.90268	Sterimol/B3: 5.37648
Sterimol/B4: 9.57316	Sterimol/L: 18.2048

Surface and Volume Properties
Accessible surface: 646.338	Positive charged surface: 272.82	Negative charged surface: 373.518	Volume: 352.5
Hydrophobic surface: 575.444	Hydrophilic surface: 70.894

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.