MMsINC Database Search


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MMsINC code: MMs01562497

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆

SMILES:

Clc1ccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1

InChI:

InChI=1/C17H17ClN2O6/c18-12-1-4-14(5-2-12)25-9-10-26-17(22)15-11-13(20(23)24)3-6-16(15)19-7-8-21/h1-6,11,19,21H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.718 kcal/mol

Physical Properties
Molecular Weight: 380.784 g/mol	logS: -4.72977	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 0.0385151	Sterimol/B1: 2.33944	Sterimol/B2: 4.51943	Sterimol/B3: 5.13798
Sterimol/B4: 6.95709	Sterimol/L: 19.1451

Surface and Volume Properties
Accessible surface: 650.937	Positive charged surface: 353.697	Negative charged surface: 297.24	Volume: 327.375
Hydrophobic surface: 473.712	Hydrophilic surface: 177.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.