MMsINC Database Search


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MMsINC code: MMs00625751

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCc1cc(ccc1)C(=O)NC(C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-11(2)20-17(21)13-5-3-4-12(8-13)10-22-16-7-6-14(18)9-15(16)19/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)=63.3352 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.47229	SlogP: 4.977	Reactive groups: 0

Topological Properties
Globularity: 0.0528234	Sterimol/B1: 2.15932	Sterimol/B2: 4.11832	Sterimol/B3: 4.14683
Sterimol/B4: 7.03651	Sterimol/L: 19.053

Surface and Volume Properties
Accessible surface: 606.242	Positive charged surface: 294.55	Negative charged surface: 311.692	Volume: 310.75
Hydrophobic surface: 522.505	Hydrophilic surface: 83.737

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.