MMsINC Database Search


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MMsINC code: MMs02815513

Type: Neutral
Formula: C₁₆H₁₀Cl₃NO₂

SMILES:

Clc1ccc(Cl)cc1Cn1c2c(cccc2)c(C(O)=O)c1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4824 kcal/mol

Physical Properties
Molecular Weight: 354.62 g/mol	logS: -5.82022	SlogP: 5.6144	Reactive groups: 0

Topological Properties
Globularity: 0.131376	Sterimol/B1: 2.93069	Sterimol/B2: 3.28809	Sterimol/B3: 4.21585
Sterimol/B4: 7.82451	Sterimol/L: 12.5653

Surface and Volume Properties
Accessible surface: 520.775	Positive charged surface: 185.21	Negative charged surface: 330.366	Volume: 291.75
Hydrophobic surface: 420.343	Hydrophilic surface: 100.432

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02815514
PUBCHEM-ZINC01588845