MMsINC Database Search


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MMsINC code: MMs00575160

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(Cl)cc1C(O)CC

InChI:

InChI=1/C16H15Cl2NO2/c1-2-15(20)12-9-10(17)7-8-14(12)19-16(21)11-5-3-4-6-13(11)18/h3-9,15,20H,2H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5189 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.12345	SlogP: 4.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0418664	Sterimol/B1: 2.11421	Sterimol/B2: 2.60293	Sterimol/B3: 3.56241
Sterimol/B4: 8.95387	Sterimol/L: 14.7327

Surface and Volume Properties
Accessible surface: 529.33	Positive charged surface: 234.363	Negative charged surface: 294.967	Volume: 289.875
Hydrophobic surface: 452.667	Hydrophilic surface: 76.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.