MMsINC Database Search


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MMsINC code: MMs01522857

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COc1ccccc1C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-11-5-3-4-6-16(11)22-10-17(21)20-12(2)14-8-7-13(18)9-15(14)19/h3-9,12H,10H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4634 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.33199	SlogP: 4.65352	Reactive groups: 0

Topological Properties
Globularity: 0.0394745	Sterimol/B1: 2.48297	Sterimol/B2: 2.55924	Sterimol/B3: 4.46898
Sterimol/B4: 6.73582	Sterimol/L: 17.7147

Surface and Volume Properties
Accessible surface: 591.048	Positive charged surface: 280.285	Negative charged surface: 310.763	Volume: 308.125
Hydrophobic surface: 533.809	Hydrophilic surface: 57.239

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.