MMsINC Database Search


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MMsINC code: MMs00647862

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H14Cl3NO2/c1-10(11-5-3-2-4-6-11)20-15(21)9-22-16-13(18)7-12(17)8-14(16)19/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)=66.2228 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -5.90581	SlogP: 4.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0686926	Sterimol/B1: 2.12967	Sterimol/B2: 3.93631	Sterimol/B3: 4.13991
Sterimol/B4: 6.36417	Sterimol/L: 17.7633

Surface and Volume Properties
Accessible surface: 587.285	Positive charged surface: 238.667	Negative charged surface: 348.618	Volume: 308.875
Hydrophobic surface: 526.025	Hydrophilic surface: 61.26

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.