MMsINC Database Search


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MMsINC code: MMs01416081

Type: Neutral
Formula: C₁₃H₈Cl₃NO₃

SMILES:

Clc1cccc(Cl)c1COc1ccc([N+](=O)[O-])cc1Cl

InChI:

InChI=1/C13H8Cl3NO3/c14-10-2-1-3-11(15)9(10)7-20-13-5-4-8(17(18)19)6-12(13)16/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7826 kcal/mol

Physical Properties
Molecular Weight: 332.57 g/mol	logS: -6.19626	SlogP: 5.4004	Reactive groups: 0

Topological Properties
Globularity: 0.0844467	Sterimol/B1: 3.87584	Sterimol/B2: 4.73389	Sterimol/B3: 4.75609
Sterimol/B4: 4.77107	Sterimol/L: 15.5717

Surface and Volume Properties
Accessible surface: 507.109	Positive charged surface: 147.876	Negative charged surface: 359.234	Volume: 257.625
Hydrophobic surface: 421.783	Hydrophilic surface: 85.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.