MMsINC Database Search


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MMsINC code: MMs01418126

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₇

SMILES:

Clc1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H15ClN2O7/c1-25-13-4-3-5-14(26-2)16(13)17(22)27-9-15(21)19-10-6-7-11(18)12(8-10)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.775 kcal/mol

Physical Properties
Molecular Weight: 394.767 g/mol	logS: -5.38832	SlogP: 3.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0681896	Sterimol/B1: 2.35404	Sterimol/B2: 3.8249	Sterimol/B3: 4.69998
Sterimol/B4: 9.45897	Sterimol/L: 18.2814

Surface and Volume Properties
Accessible surface: 644.99	Positive charged surface: 366.646	Negative charged surface: 278.344	Volume: 329.125
Hydrophobic surface: 482.674	Hydrophilic surface: 162.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.