MMsINC Database Search


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MMsINC code: MMs02100021

Type: Neutral
Formula: C₁₆H₁₀Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)C=1COc2c(C=1)cc(Cl)cc2

InChI:

InChI=1/C16H10Cl3NO2/c17-11-2-4-15-9(6-11)5-10(8-22-15)16(21)20-14-3-1-12(18)7-13(14)19/h1-7H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2749 kcal/mol

Physical Properties
Molecular Weight: 354.62 g/mol	logS: -6.27237	SlogP: 5.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0173852	Sterimol/B1: 2.13441	Sterimol/B2: 2.66707	Sterimol/B3: 3.61593
Sterimol/B4: 6.09349	Sterimol/L: 18.163

Surface and Volume Properties
Accessible surface: 545.809	Positive charged surface: 202.521	Negative charged surface: 343.288	Volume: 289.875
Hydrophobic surface: 494.301	Hydrophilic surface: 51.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.