MMsINC Database Search


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MMsINC code: MMs01632240

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1)CNC(=O)C(Oc1ccc(Cl)cc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.017 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.49873	SlogP: 4.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0841167	Sterimol/B1: 2.11913	Sterimol/B2: 4.04102	Sterimol/B3: 5.33917
Sterimol/B4: 6.49966	Sterimol/L: 16.4385

Surface and Volume Properties
Accessible surface: 575.658	Positive charged surface: 265.942	Negative charged surface: 309.716	Volume: 306.5
Hydrophobic surface: 508.952	Hydrophilic surface: 66.706

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.