MMsINC Database Search


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MMsINC code: MMs01076781

Type: Neutral
Formula: C₁₃H₈Cl₃NO₂

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1O

InChI:

InChI=1/C13H8Cl3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)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)=70.5504 kcal/mol

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

Topological Properties
Globularity: 0.0153268	Sterimol/B1: 2.34527	Sterimol/B2: 2.95405	Sterimol/B3: 3.82628
Sterimol/B4: 5.54138	Sterimol/L: 15.6551

Surface and Volume Properties
Accessible surface: 497.574	Positive charged surface: 172.99	Negative charged surface: 324.585	Volume: 250.25
Hydrophobic surface: 429.333	Hydrophilic surface: 68.241

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.