MMsINC Database Search


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MMsINC code: MMs00187779

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1ccccc1CNC(=O)C(Oc1ccc(Cl)cc1Cl)C

InChI:

InChI=1/C16H14Cl3NO2/c1-10(22-15-7-6-12(17)8-14(15)19)16(21)20-9-11-4-2-3-5-13(11)18/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)=68.2254 kcal/mol

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

Topological Properties
Globularity: 0.0801851	Sterimol/B1: 2.80233	Sterimol/B2: 3.56437	Sterimol/B3: 5.45119
Sterimol/B4: 5.70653	Sterimol/L: 17.6961

Surface and Volume Properties
Accessible surface: 583.795	Positive charged surface: 242.445	Negative charged surface: 341.35	Volume: 307.25
Hydrophobic surface: 517.307	Hydrophilic surface: 66.488

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.