MMsINC Database Search


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MMsINC code: MMs01479333

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11Cl2NO5/c16-11-4-5-14(13(17)9-11)22-6-7-23-15(19)10-2-1-3-12(8-10)18(20)21/h1-5,8-9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2728 kcal/mol

Physical Properties
Molecular Weight: 356.161 g/mol	logS: -5.87014	SlogP: 4.1374	Reactive groups: 0

Topological Properties
Globularity: 0.0414658	Sterimol/B1: 2.31437	Sterimol/B2: 2.44656	Sterimol/B3: 5.26381
Sterimol/B4: 6.38055	Sterimol/L: 18.7812

Surface and Volume Properties
Accessible surface: 580.939	Positive charged surface: 234.102	Negative charged surface: 346.837	Volume: 290.25
Hydrophobic surface: 462.27	Hydrophilic surface: 118.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.