MMsINC Database Search


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MMsINC code: MMs01465561

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NCc2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-11-9-15(19)7-8-16(11)22-12(2)17(21)20-10-13-3-5-14(18)6-4-13/h3-9,12H,10H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6646 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.33199	SlogP: 4.65192	Reactive groups: 0

Topological Properties
Globularity: 0.0648861	Sterimol/B1: 1.969	Sterimol/B2: 3.63609	Sterimol/B3: 4.11278
Sterimol/B4: 6.83551	Sterimol/L: 18.8736

Surface and Volume Properties
Accessible surface: 592.974	Positive charged surface: 283.84	Negative charged surface: 309.134	Volume: 309.5
Hydrophobic surface: 527.916	Hydrophilic surface: 65.058

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.