MMsINC Database Search


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MMsINC code: MMs01465563

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5485 kcal/mol

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

Topological Properties
Globularity: 0.0690052	Sterimol/B1: 1.969	Sterimol/B2: 3.56256	Sterimol/B3: 4.27229
Sterimol/B4: 6.83025	Sterimol/L: 18.7797

Surface and Volume Properties
Accessible surface: 594.3	Positive charged surface: 283.958	Negative charged surface: 310.342	Volume: 308.625
Hydrophobic surface: 527.191	Hydrophilic surface: 67.109

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.