MMsINC Database Search


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MMsINC code: MMs03324720

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(C)C)cc2)cc(Cl)c1

InChI:

InChI=1/C17H17Cl2NO2/c1-11(2)10-22-16-5-3-12(4-6-16)17(21)20-15-8-13(18)7-14(19)9-15/h3-9,11H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0072 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.60458	SlogP: 5.2805	Reactive groups: 0

Topological Properties
Globularity: 0.017523	Sterimol/B1: 2.74073	Sterimol/B2: 3.30238	Sterimol/B3: 3.52143
Sterimol/B4: 5.89118	Sterimol/L: 18.4322

Surface and Volume Properties
Accessible surface: 592.436	Positive charged surface: 288.927	Negative charged surface: 303.508	Volume: 308.75
Hydrophobic surface: 511.355	Hydrophilic surface: 81.081

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.