MMsINC Database Search


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MMsINC code: MMs00658171

Type: Neutral
Formula: C₁₈H₁₇Cl₃N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(NC(=O)CCC)ccc1Cl

InChI:

InChI=1/C18H17Cl3N2O3/c1-3-4-16(24)22-11-5-6-12(19)15(9-11)23-18(25)10-7-13(20)17(26-2)14(21)8-10/h5-9H,3-4H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6771 kcal/mol

Physical Properties
Molecular Weight: 415.704 g/mol	logS: -6.53456	SlogP: 5.6463	Reactive groups: 0

Topological Properties
Globularity: 0.0188318	Sterimol/B1: 2.84268	Sterimol/B2: 3.18186	Sterimol/B3: 3.64808
Sterimol/B4: 7.99438	Sterimol/L: 20.5292

Surface and Volume Properties
Accessible surface: 653.5	Positive charged surface: 335.941	Negative charged surface: 317.559	Volume: 353.5
Hydrophobic surface: 547.706	Hydrophilic surface: 105.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.