MMsINC Database Search


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MMsINC code: MMs02672714

Type: Neutral
Formula: C₁₃H₈Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1NC(=O)c1ccccc1O

InChI:

InChI=1/C13H8Cl3NO2/c14-8-5-10(16)11(6-9(8)15)17-13(19)7-3-1-2-4-12(7)18/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5616 kcal/mol

Physical Properties
Molecular Weight: 316.571 g/mol	logS: -5.19579	SlogP: 4.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0154106	Sterimol/B1: 2.41994	Sterimol/B2: 2.97477	Sterimol/B3: 3.54283
Sterimol/B4: 6.21024	Sterimol/L: 15.4335

Surface and Volume Properties
Accessible surface: 490.435	Positive charged surface: 178.898	Negative charged surface: 311.537	Volume: 253.375
Hydrophobic surface: 420.933	Hydrophilic surface: 69.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.