MMsINC Database Search


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MMsINC code: MMs00674537

Type: Neutral
Formula: C₁₇H₁₃Cl₃N₂O₂

SMILES:

Clc1ccccc1N1CC(CC1=O)C(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C17H13Cl3N2O2/c18-12-6-5-11(8-14(12)20)21-17(24)10-7-16(23)22(9-10)15-4-2-1-3-13(15)19/h1-6,8,10H,7,9H2,(H,21,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2587 kcal/mol

Physical Properties
Molecular Weight: 383.662 g/mol	logS: -5.46752	SlogP: 4.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0446113	Sterimol/B1: 3.19693	Sterimol/B2: 3.31627	Sterimol/B3: 4.16968
Sterimol/B4: 7.14106	Sterimol/L: 16.5694

Surface and Volume Properties
Accessible surface: 580.465	Positive charged surface: 241.952	Negative charged surface: 338.513	Volume: 320.625
Hydrophobic surface: 514.328	Hydrophilic surface: 66.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.