MMsINC Database Search


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MMsINC code: MMs00978724

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(Cl)cc2)ccc1Cl

InChI:

InChI=1/C18H15Cl3N2O/c19-12-5-3-11(4-6-12)17-22-9-1-2-16(22)18(24)23(17)13-7-8-14(20)15(21)10-13/h3-8,10,16-17H,1-2,9H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5577 kcal/mol

Physical Properties
Molecular Weight: 381.69 g/mol	logS: -5.93159	SlogP: 5.2521	Reactive groups: 0

Topological Properties
Globularity: 0.194783	Sterimol/B1: 3.44006	Sterimol/B2: 4.64487	Sterimol/B3: 5.95627
Sterimol/B4: 6.57063	Sterimol/L: 13.5607

Surface and Volume Properties
Accessible surface: 562.9	Positive charged surface: 241.082	Negative charged surface: 321.818	Volume: 322.375
Hydrophobic surface: 537.45	Hydrophilic surface: 25.45

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

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.