MMsINC Database Search


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MMsINC code: MMs03300104

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H14Cl3NO2/c1-10(22-15-7-6-13(18)8-14(15)19)16(21)20-9-11-2-4-12(17)5-3-11/h2-8,10H,9H2,1H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3693 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -5.90581	SlogP: 4.9969	Reactive groups: 0

Topological Properties
Globularity: 0.0723446	Sterimol/B1: 1.97785	Sterimol/B2: 4.39076	Sterimol/B3: 4.61047
Sterimol/B4: 5.61114	Sterimol/L: 18.798

Surface and Volume Properties
Accessible surface: 592.851	Positive charged surface: 239.326	Negative charged surface: 353.526	Volume: 306.875
Hydrophobic surface: 524.502	Hydrophilic surface: 68.349

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.