MMsINC Database Search


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MMsINC code: MMs00107539

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-10-5-4-6-15(11(10)2)20-17(21)12(3)22-16-8-7-13(18)9-14(16)19/h4-9,12H,1-3H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.324 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.86187	SlogP: 5.01624	Reactive groups: 0

Topological Properties
Globularity: 0.0447364	Sterimol/B1: 3.39839	Sterimol/B2: 3.44373	Sterimol/B3: 4.05488
Sterimol/B4: 5.38533	Sterimol/L: 17.9582

Surface and Volume Properties
Accessible surface: 574.787	Positive charged surface: 264.558	Negative charged surface: 310.23	Volume: 306.375
Hydrophobic surface: 524.359	Hydrophilic surface: 50.428

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.