MMsINC Database Search


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MMsINC code: MMs02918540

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(Oc1ccccc1Cl)C

InChI:

InChI=1/C16H14Cl3NO2/c1-10(22-15-5-3-2-4-13(15)18)16(21)20-9-11-6-7-12(17)8-14(11)19/h2-8,10H,9H2,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.307 kcal/mol

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

Topological Properties
Globularity: 0.0679394	Sterimol/B1: 1.969	Sterimol/B2: 4.26712	Sterimol/B3: 4.55775
Sterimol/B4: 6.22785	Sterimol/L: 17.6836

Surface and Volume Properties
Accessible surface: 579.039	Positive charged surface: 236.897	Negative charged surface: 342.142	Volume: 307.625
Hydrophobic surface: 517.293	Hydrophilic surface: 61.746

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.